2-[[[7-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carbonyl]amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

C47H57FN2O9 — CID 54539327

IUPAC2-[[[7-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carbonyl]amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCCCc1c(OCCCOc2cc(OCc3ccccc3)c(-c3ccc(F)cc3)cc2CC)ccc2c1OC(C(=O)NCC(CCNC(=O)OC(C)(C)C)C(=O)O)CC2
InChIInChI=1S/C47H57FN2O9/c1-6-12-37-39(21-17-34-18-22-40(58-43(34)37)44(51)50-29-35(45(52)53)23-24-49-46(54)59-47(3,4)5)55-25-11-26-56-41-28-42(57-30-31-13-9-8-10-14-31)38(27-32(41)7-2)33-15-19-36(48)20-16-33/h8-10,13-17,19-21,27-28,35,40H,6-7,11-12,18,22-26,29-30H2,1-5H3,(H,49,54)(H,50,51)(H,52,53)
InChIKeyZBZXPMJWIWGESW-UHFFFAOYSA-N
MW812.98 g/mol
LogP8.86
Rot. Bonds20

About 2-[[[7-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carbonyl]amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

2-[[[7-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carbonyl]amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 54539327) has the molecular formula C47H57FN2O9 and a molecular weight of 812.98 g/mol. Its IUPAC name is 2-[[[7-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carbonyl]amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name2-[[[7-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carbonyl]amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
PubChem CID54539327
Molecular FormulaC47H57FN2O9
Molecular Weight812.98 g/mol
Exact Mass812.40
IUPAC Name2-[[[7-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carbonyl]amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCCCc1c(OCCCOc2cc(OCc3ccccc3)c(-c3ccc(F)cc3)cc2CC)ccc2c1OC(C(=O)NCC(CCNC(=O)OC(C)(C)C)C(=O)O)CC2
InChIInChI=1S/C47H57FN2O9/c1-6-12-37-39(21-17-34-18-22-40(58-43(34)37)44(51)50-29-35(45(52)53)23-24-49-46(54)59-47(3,4)5)55-25-11-26-56-41-28-42(57-30-31-13-9-8-10-14-31)38(27-32(41)7-2)33-15-19-36(48)20-16-33/h8-10,13-17,19-21,27-28,35,40H,6-7,11-12,18,22-26,29-30H2,1-5H3,(H,49,54)(H,50,51)(H,52,53)
InChIKeyZBZXPMJWIWGESW-UHFFFAOYSA-N
XLogP8.86
TPSA141.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.98
LogP ≤ 58.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[[7-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carbonyl]amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[[7-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carbonyl]amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The IUPAC name of 2-[[[7-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carbonyl]amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 54539327) is 2-[[[7-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carbonyl]amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.
What is the SMILES notation for 2-[[[7-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carbonyl]amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The canonical SMILES for 2-[[[7-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carbonyl]amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is CCCc1c(OCCCOc2cc(OCc3ccccc3)c(-c3ccc(F)cc3)cc2CC)ccc2c1OC(C(=O)NCC(CCNC(=O)OC(C)(C)C)C(=O)O)CC2.
What is the InChIKey of 2-[[[7-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carbonyl]amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The InChIKey is ZBZXPMJWIWGESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H57FN2O9/c1-6-12-37-39(21-17-34-18-22-40(58-43(34)37)44(51)50-29-35(45(52)53)23-24-49-46(54)59-47(3,4)5)55-25-11-26-56-41-28-42(57-30-31-13-9-8-10-14-31)38(27-32(41)7-2)33-15-19-36(48)20-16-33/h8-10,13-17,19-21,27-28,35,40H,6-7,11-12,18,22-26,29-30H2,1-5H3,(H,49,54)(H,50,51)(H,52,53).
What are the key properties of 2-[[[7-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carbonyl]amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
2-[[[7-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carbonyl]amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 812.98 g/mol, XLogP of 8.86, 20 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[7-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carbonyl]amino]methyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 54539327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).