[2-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate;[3-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-3-oxopropyl] 2,2-difluoropropanoate

C47H58F4O8 — CID 157312743

IUPAC[2-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate;[3-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-3-oxopropyl] 2,2-difluoropropanoate
SMILESCc1ccc(C23CC4CC(CC(COC(=O)CCOC(=O)C(C)(F)F)(C4)C2)C3)cc1.Cc1ccc(C23CC4CC(CC(COC(=O)COC(=O)C(C)(F)F)(C4)C2)C3)cc1
InChIInChI=1S/C24H30F2O4.C23H28F2O4/c1-16-3-5-19(6-4-16)24-12-17-9-18(13-24)11-23(10-17,14-24)15-30-20(27)7-8-29-21(28)22(2,25)26;1-15-3-5-18(6-4-15)23-10-16-7-17(11-23)9-22(8-16,13-23)14-29-19(26)12-28-20(27)21(2,24)25/h3-6,17-18H,7-15H2,1-2H3;3-6,16-17H,7-14H2,1-2H3
InChIKeyBDFPJOUXTGBPMT-UHFFFAOYSA-N
MW826.97 g/mol
LogP9.54
Rot. Bonds13

About [2-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate;[3-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-3-oxopropyl] 2,2-difluoropropanoate

[2-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate;[3-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-3-oxopropyl] 2,2-difluoropropanoate (PubChem CID 157312743) has the molecular formula C47H58F4O8 and a molecular weight of 826.97 g/mol. Its IUPAC name is [2-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate;[3-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-3-oxopropyl] 2,2-difluoropropanoate.

Molecular Properties

Compound Name[2-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate;[3-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-3-oxopropyl] 2,2-difluoropropanoate
PubChem CID157312743
Molecular FormulaC47H58F4O8
Molecular Weight826.97 g/mol
Exact Mass826.41
IUPAC Name[2-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate;[3-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-3-oxopropyl] 2,2-difluoropropanoate
SMILESCc1ccc(C23CC4CC(CC(COC(=O)CCOC(=O)C(C)(F)F)(C4)C2)C3)cc1.Cc1ccc(C23CC4CC(CC(COC(=O)COC(=O)C(C)(F)F)(C4)C2)C3)cc1
InChIInChI=1S/C24H30F2O4.C23H28F2O4/c1-16-3-5-19(6-4-16)24-12-17-9-18(13-24)11-23(10-17,14-24)15-30-20(27)7-8-29-21(28)22(2,25)26;1-15-3-5-18(6-4-15)23-10-16-7-17(11-23)9-22(8-16,13-23)14-29-19(26)12-28-20(27)21(2,24)25/h3-6,17-18H,7-15H2,1-2H3;3-6,16-17H,7-14H2,1-2H3
InChIKeyBDFPJOUXTGBPMT-UHFFFAOYSA-N
XLogP9.54
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.97
LogP ≤ 59.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate;[3-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-3-oxopropyl] 2,2-difluoropropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-sulfanylacetate
CID 88869779
[3-(4-tert-butylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(2,4-dimethylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate
CID 91042953
[3-(4-methoxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-hydroperoxysulfanylacetate
CID 59839277
[3-(4-methoxyphenyl)-1-adamantyl]methyl 2,2-difluoro-2-sulfanylperoxyacetate
CID 89227542
(3-hydroxy-1-adamantyl)methyl 4-(2,2-difluoropropanoyloxy)-3-oxobutanoate
CID 69474536
N-methyl-2-[(5S,7S)-3-(4-methylphenyl)-1-adamantyl]acetamide
CID 98145472
[(5S,7R)-3-(4-methylphenyl)-1-adamantyl]methanamine
CID 1377968
[3-(4-propan-2-ylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-hydroperoxysulfanylacetate
CID 59839315
[3-(4-butylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(4-tert-butylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(4-ethylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-[(4-methylphenyl)methyl]-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(4-propan-2-ylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(4-propylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate
CID 159255550
1-adamantylmethyl 2,2-difluoropropanoate;(4-tert-butylphenyl)-diphenylsulfanium;tris((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);bis(triphenylsulfanium);tris(4-methylphenyl)sulfanium
CID 157198823
[2-(1-adamantylmethoxy)-2-oxoethyl] 3,3,3-trifluoro-2,2-dimethylpropanoate
CID 59602305
[5-(4-methylphenyl)-2-adamantyl] 2,2-difluoropropanoate
CID 157160499

Frequently Asked Questions

What is the IUPAC name of [2-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate;[3-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-3-oxopropyl] 2,2-difluoropropanoate?
The IUPAC name of [2-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate;[3-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-3-oxopropyl] 2,2-difluoropropanoate (CID 157312743) is [2-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate;[3-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-3-oxopropyl] 2,2-difluoropropanoate.
What is the SMILES notation for [2-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate;[3-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-3-oxopropyl] 2,2-difluoropropanoate?
The canonical SMILES for [2-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate;[3-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-3-oxopropyl] 2,2-difluoropropanoate is Cc1ccc(C23CC4CC(CC(COC(=O)CCOC(=O)C(C)(F)F)(C4)C2)C3)cc1.Cc1ccc(C23CC4CC(CC(COC(=O)COC(=O)C(C)(F)F)(C4)C2)C3)cc1.
What is the InChIKey of [2-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate;[3-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-3-oxopropyl] 2,2-difluoropropanoate?
The InChIKey is BDFPJOUXTGBPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F2O4.C23H28F2O4/c1-16-3-5-19(6-4-16)24-12-17-9-18(13-24)11-23(10-17,14-24)15-30-20(27)7-8-29-21(28)22(2,25)26;1-15-3-5-18(6-4-15)23-10-16-7-17(11-23)9-22(8-16,13-23)14-29-19(26)12-28-20(27)21(2,24)25/h3-6,17-18H,7-15H2,1-2H3;3-6,16-17H,7-14H2,1-2H3.
What are the key properties of [2-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate;[3-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-3-oxopropyl] 2,2-difluoropropanoate?
[2-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate;[3-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-3-oxopropyl] 2,2-difluoropropanoate has a molecular weight of 826.97 g/mol, XLogP of 9.54, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate;[3-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-3-oxopropyl] 2,2-difluoropropanoate is sourced from PubChem (CID 157312743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).