[4-(2,2-difluoropropanoyloxy)-1-adamantyl]methyl naphthalene-1-carboxylate;[3-(2-naphthalen-1-ylacetyl)oxy-1-adamantyl]methyl 2,2-difluoropropanoate;[5-[(2-naphthalen-1-ylacetyl)oxymethyl]-2-adamantyl] 2,2-difluoropropanoate;naphthalen-1-yl 3-(2,2-difluoropropanoyloxymethyl)adamantane-1-carboxylate;naphthalen-1-ylmethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;phenyliodanuidylbenzene

C187H184F10I5O20-5 — CID 157071696

IUPAC[4-(2,2-difluoropropanoyloxy)-1-adamantyl]methyl naphthalene-1-carboxylate;[3-(2-naphthalen-1-ylacetyl)oxy-1-adamantyl]methyl 2,2-difluoropropanoate;[5-[(2-naphthalen-1-ylacetyl)oxymethyl]-2-adamantyl] 2,2-difluoropropanoate;naphthalen-1-yl 3-(2,2-difluoropropanoyloxymethyl)adamantane-1-carboxylate;naphthalen-1-ylmethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;phenyliodanuidylbenzene
SMILESCC(F)(F)C(=O)OC1C2CC3CC1CC(C(=O)OCc1cccc4ccccc14)(C3)C2.CC(F)(F)C(=O)OC1C2CC3CC1CC(COC(=O)Cc1cccc4ccccc14)(C3)C2.CC(F)(F)C(=O)OC1C2CC3CC1CC(COC(=O)c1cccc4ccccc14)(C3)C2.CC(F)(F)C(=O)OCC12CC3CC(C1)CC(C(=O)Oc1cccc4ccccc14)(C3)C2.CC(F)(F)C(=O)OCC12CC3CC(C1)CC(OC(=O)Cc1cccc4ccccc14)(C3)C2.c1ccc([I-]c2ccccc2)cc1.c1ccc([I-]c2ccccc2)cc1.c1ccc([I-]c2ccccc2)cc1.c1ccc([I-]c2ccccc2)cc1.c1ccc([I-]c2ccccc2)cc1
InChIInChI=1S/2C26H28F2O4.3C25H26F2O4.5C12H10I/c1-24(27,28)23(30)31-16-25-11-17-9-18(12-25)14-26(13-17,15-25)32-22(29)10-20-7-4-6-19-5-2-3-8-21(19)20;1-25(27,28)24(30)32-23-19-9-16-10-20(23)14-26(12-16,13-19)15-31-22(29)11-18-7-4-6-17-5-2-3-8-21(17)18;1-24(26,27)22(28)31-21-18-9-15-10-19(21)13-25(11-15,12-18)23(29)30-14-17-7-4-6-16-5-2-3-8-20(16)17;1-23(26,27)21(28)30-15-24-10-16-9-17(11-24)13-25(12-16,14-24)22(29)31-20-8-4-6-18-5-2-3-7-19(18)20;1-24(26,27)23(29)31-21-17-9-15-10-18(21)13-25(11-15,12-17)14-30-22(28)20-8-4-6-16-5-2-3-7-19(16)20;5*1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h2-8,17-18H,9-16H2,1H3;2-8,16,19-20,23H,9-15H2,1H3;2-8,15,18-19,21H,9-14H2,1H3;2-8,16-17H,9-15H2,1H3;2-8,15,17-18,21H,9-14H2,1H3;5*1-10H/q;;;;;5*-1
InChIKeyZRFQVRXMXRHVHC-UHFFFAOYSA-N
MW3576.01 g/mol
LogP26.05
Rot. Bonds37

About [4-(2,2-difluoropropanoyloxy)-1-adamantyl]methyl naphthalene-1-carboxylate;[3-(2-naphthalen-1-ylacetyl)oxy-1-adamantyl]methyl 2,2-difluoropropanoate;[5-[(2-naphthalen-1-ylacetyl)oxymethyl]-2-adamantyl] 2,2-difluoropropanoate;naphthalen-1-yl 3-(2,2-difluoropropanoyloxymethyl)adamantane-1-carboxylate;naphthalen-1-ylmethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;phenyliodanuidylbenzene

[4-(2,2-difluoropropanoyloxy)-1-adamantyl]methyl naphthalene-1-carboxylate;[3-(2-naphthalen-1-ylacetyl)oxy-1-adamantyl]methyl 2,2-difluoropropanoate;[5-[(2-naphthalen-1-ylacetyl)oxymethyl]-2-adamantyl] 2,2-difluoropropanoate;naphthalen-1-yl 3-(2,2-difluoropropanoyloxymethyl)adamantane-1-carboxylate;naphthalen-1-ylmethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;phenyliodanuidylbenzene (PubChem CID 157071696) has the molecular formula C187H184F10I5O20-5 and a molecular weight of 3576.01 g/mol. Its IUPAC name is [4-(2,2-difluoropropanoyloxy)-1-adamantyl]methyl naphthalene-1-carboxylate;[3-(2-naphthalen-1-ylacetyl)oxy-1-adamantyl]methyl 2,2-difluoropropanoate;[5-[(2-naphthalen-1-ylacetyl)oxymethyl]-2-adamantyl] 2,2-difluoropropanoate;naphthalen-1-yl 3-(2,2-difluoropropanoyloxymethyl)adamantane-1-carboxylate;naphthalen-1-ylmethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;phenyliodanuidylbenzene.

Molecular Properties

Compound Name[4-(2,2-difluoropropanoyloxy)-1-adamantyl]methyl naphthalene-1-carboxylate;[3-(2-naphthalen-1-ylacetyl)oxy-1-adamantyl]methyl 2,2-difluoropropanoate;[5-[(2-naphthalen-1-ylacetyl)oxymethyl]-2-adamantyl] 2,2-difluoropropanoate;naphthalen-1-yl 3-(2,2-difluoropropanoyloxymethyl)adamantane-1-carboxylate;naphthalen-1-ylmethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;phenyliodanuidylbenzene
PubChem CID157071696
Molecular FormulaC187H184F10I5O20-5
Molecular Weight3576.01 g/mol
Exact Mass3573.85
IUPAC Name[4-(2,2-difluoropropanoyloxy)-1-adamantyl]methyl naphthalene-1-carboxylate;[3-(2-naphthalen-1-ylacetyl)oxy-1-adamantyl]methyl 2,2-difluoropropanoate;[5-[(2-naphthalen-1-ylacetyl)oxymethyl]-2-adamantyl] 2,2-difluoropropanoate;naphthalen-1-yl 3-(2,2-difluoropropanoyloxymethyl)adamantane-1-carboxylate;naphthalen-1-ylmethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;phenyliodanuidylbenzene
SMILESCC(F)(F)C(=O)OC1C2CC3CC1CC(C(=O)OCc1cccc4ccccc14)(C3)C2.CC(F)(F)C(=O)OC1C2CC3CC1CC(COC(=O)Cc1cccc4ccccc14)(C3)C2.CC(F)(F)C(=O)OC1C2CC3CC1CC(COC(=O)c1cccc4ccccc14)(C3)C2.CC(F)(F)C(=O)OCC12CC3CC(C1)CC(C(=O)Oc1cccc4ccccc14)(C3)C2.CC(F)(F)C(=O)OCC12CC3CC(C1)CC(OC(=O)Cc1cccc4ccccc14)(C3)C2.c1ccc([I-]c2ccccc2)cc1.c1ccc([I-]c2ccccc2)cc1.c1ccc([I-]c2ccccc2)cc1.c1ccc([I-]c2ccccc2)cc1.c1ccc([I-]c2ccccc2)cc1
InChIInChI=1S/2C26H28F2O4.3C25H26F2O4.5C12H10I/c1-24(27,28)23(30)31-16-25-11-17-9-18(12-25)14-26(13-17,15-25)32-22(29)10-20-7-4-6-19-5-2-3-8-21(19)20;1-25(27,28)24(30)32-23-19-9-16-10-20(23)14-26(12-16,13-19)15-31-22(29)11-18-7-4-6-17-5-2-3-8-21(17)18;1-24(26,27)22(28)31-21-18-9-15-10-19(21)13-25(11-15,12-18)23(29)30-14-17-7-4-6-16-5-2-3-8-20(16)17;1-23(26,27)21(28)30-15-24-10-16-9-17(11-24)13-25(12-16,14-24)22(29)31-20-8-4-6-18-5-2-3-7-19(18)20;1-24(26,27)23(29)31-21-17-9-15-10-18(21)13-25(11-15,12-17)14-30-22(28)20-8-4-6-16-5-2-3-7-19(16)20;5*1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h2-8,17-18H,9-16H2,1H3;2-8,16,19-20,23H,9-15H2,1H3;2-8,15,18-19,21H,9-14H2,1H3;2-8,16-17H,9-15H2,1H3;2-8,15,17-18,21H,9-14H2,1H3;5*1-10H/q;;;;;5*-1
InChIKeyZRFQVRXMXRHVHC-UHFFFAOYSA-N
XLogP26.05
TPSA263.00 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds37
Heavy Atoms222
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003576.01
LogP ≤ 526.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-(2,2-difluoropropanoyloxy)-1-adamantyl]methyl naphthalene-1-carboxylate;[3-(2-naphthalen-1-ylacetyl)oxy-1-adamantyl]methyl 2,2-difluoropropanoate;[5-[(2-naphthalen-1-ylacetyl)oxymethyl]-2-adamantyl] 2,2-difluoropropanoate;naphthalen-1-yl 3-(2,2-difluoropropanoyloxymethyl)adamantane-1-carboxylate;naphthalen-1-ylmethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;phenyliodanuidylbenzene with MolForge

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Related Compounds

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CID 19931475

Frequently Asked Questions

What is the IUPAC name of [4-(2,2-difluoropropanoyloxy)-1-adamantyl]methyl naphthalene-1-carboxylate;[3-(2-naphthalen-1-ylacetyl)oxy-1-adamantyl]methyl 2,2-difluoropropanoate;[5-[(2-naphthalen-1-ylacetyl)oxymethyl]-2-adamantyl] 2,2-difluoropropanoate;naphthalen-1-yl 3-(2,2-difluoropropanoyloxymethyl)adamantane-1-carboxylate;naphthalen-1-ylmethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;phenyliodanuidylbenzene?
The IUPAC name of [4-(2,2-difluoropropanoyloxy)-1-adamantyl]methyl naphthalene-1-carboxylate;[3-(2-naphthalen-1-ylacetyl)oxy-1-adamantyl]methyl 2,2-difluoropropanoate;[5-[(2-naphthalen-1-ylacetyl)oxymethyl]-2-adamantyl] 2,2-difluoropropanoate;naphthalen-1-yl 3-(2,2-difluoropropanoyloxymethyl)adamantane-1-carboxylate;naphthalen-1-ylmethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;phenyliodanuidylbenzene (CID 157071696) is [4-(2,2-difluoropropanoyloxy)-1-adamantyl]methyl naphthalene-1-carboxylate;[3-(2-naphthalen-1-ylacetyl)oxy-1-adamantyl]methyl 2,2-difluoropropanoate;[5-[(2-naphthalen-1-ylacetyl)oxymethyl]-2-adamantyl] 2,2-difluoropropanoate;naphthalen-1-yl 3-(2,2-difluoropropanoyloxymethyl)adamantane-1-carboxylate;naphthalen-1-ylmethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;phenyliodanuidylbenzene.
What is the SMILES notation for [4-(2,2-difluoropropanoyloxy)-1-adamantyl]methyl naphthalene-1-carboxylate;[3-(2-naphthalen-1-ylacetyl)oxy-1-adamantyl]methyl 2,2-difluoropropanoate;[5-[(2-naphthalen-1-ylacetyl)oxymethyl]-2-adamantyl] 2,2-difluoropropanoate;naphthalen-1-yl 3-(2,2-difluoropropanoyloxymethyl)adamantane-1-carboxylate;naphthalen-1-ylmethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;phenyliodanuidylbenzene?
The canonical SMILES for [4-(2,2-difluoropropanoyloxy)-1-adamantyl]methyl naphthalene-1-carboxylate;[3-(2-naphthalen-1-ylacetyl)oxy-1-adamantyl]methyl 2,2-difluoropropanoate;[5-[(2-naphthalen-1-ylacetyl)oxymethyl]-2-adamantyl] 2,2-difluoropropanoate;naphthalen-1-yl 3-(2,2-difluoropropanoyloxymethyl)adamantane-1-carboxylate;naphthalen-1-ylmethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;phenyliodanuidylbenzene is CC(F)(F)C(=O)OC1C2CC3CC1CC(C(=O)OCc1cccc4ccccc14)(C3)C2.CC(F)(F)C(=O)OC1C2CC3CC1CC(COC(=O)Cc1cccc4ccccc14)(C3)C2.CC(F)(F)C(=O)OC1C2CC3CC1CC(COC(=O)c1cccc4ccccc14)(C3)C2.CC(F)(F)C(=O)OCC12CC3CC(C1)CC(C(=O)Oc1cccc4ccccc14)(C3)C2.CC(F)(F)C(=O)OCC12CC3CC(C1)CC(OC(=O)Cc1cccc4ccccc14)(C3)C2.c1ccc([I-]c2ccccc2)cc1.c1ccc([I-]c2ccccc2)cc1.c1ccc([I-]c2ccccc2)cc1.c1ccc([I-]c2ccccc2)cc1.c1ccc([I-]c2ccccc2)cc1.
What is the InChIKey of [4-(2,2-difluoropropanoyloxy)-1-adamantyl]methyl naphthalene-1-carboxylate;[3-(2-naphthalen-1-ylacetyl)oxy-1-adamantyl]methyl 2,2-difluoropropanoate;[5-[(2-naphthalen-1-ylacetyl)oxymethyl]-2-adamantyl] 2,2-difluoropropanoate;naphthalen-1-yl 3-(2,2-difluoropropanoyloxymethyl)adamantane-1-carboxylate;naphthalen-1-ylmethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;phenyliodanuidylbenzene?
The InChIKey is ZRFQVRXMXRHVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H28F2O4.3C25H26F2O4.5C12H10I/c1-24(27,28)23(30)31-16-25-11-17-9-18(12-25)14-26(13-17,15-25)32-22(29)10-20-7-4-6-19-5-2-3-8-21(19)20;1-25(27,28)24(30)32-23-19-9-16-10-20(23)14-26(12-16,13-19)15-31-22(29)11-18-7-4-6-17-5-2-3-8-21(17)18;1-24(26,27)22(28)31-21-18-9-15-10-19(21)13-25(11-15,12-18)23(29)30-14-17-7-4-6-16-5-2-3-8-20(16)17;1-23(26,27)21(28)30-15-24-10-16-9-17(11-24)13-25(12-16,14-24)22(29)31-20-8-4-6-18-5-2-3-7-19(18)20;1-24(26,27)23(29)31-21-17-9-15-10-18(21)13-25(11-15,12-17)14-30-22(28)20-8-4-6-16-5-2-3-7-19(16)20;5*1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h2-8,17-18H,9-16H2,1H3;2-8,16,19-20,23H,9-15H2,1H3;2-8,15,18-19,21H,9-14H2,1H3;2-8,16-17H,9-15H2,1H3;2-8,15,17-18,21H,9-14H2,1H3;5*1-10H/q;;;;;5*-1.
What are the key properties of [4-(2,2-difluoropropanoyloxy)-1-adamantyl]methyl naphthalene-1-carboxylate;[3-(2-naphthalen-1-ylacetyl)oxy-1-adamantyl]methyl 2,2-difluoropropanoate;[5-[(2-naphthalen-1-ylacetyl)oxymethyl]-2-adamantyl] 2,2-difluoropropanoate;naphthalen-1-yl 3-(2,2-difluoropropanoyloxymethyl)adamantane-1-carboxylate;naphthalen-1-ylmethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;phenyliodanuidylbenzene?
[4-(2,2-difluoropropanoyloxy)-1-adamantyl]methyl naphthalene-1-carboxylate;[3-(2-naphthalen-1-ylacetyl)oxy-1-adamantyl]methyl 2,2-difluoropropanoate;[5-[(2-naphthalen-1-ylacetyl)oxymethyl]-2-adamantyl] 2,2-difluoropropanoate;naphthalen-1-yl 3-(2,2-difluoropropanoyloxymethyl)adamantane-1-carboxylate;naphthalen-1-ylmethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;phenyliodanuidylbenzene has a molecular weight of 3576.01 g/mol, XLogP of 26.05, 37 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2-difluoropropanoyloxy)-1-adamantyl]methyl naphthalene-1-carboxylate;[3-(2-naphthalen-1-ylacetyl)oxy-1-adamantyl]methyl 2,2-difluoropropanoate;[5-[(2-naphthalen-1-ylacetyl)oxymethyl]-2-adamantyl] 2,2-difluoropropanoate;naphthalen-1-yl 3-(2,2-difluoropropanoyloxymethyl)adamantane-1-carboxylate;naphthalen-1-ylmethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;phenyliodanuidylbenzene is sourced from PubChem (CID 157071696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).