methyl (2S)-2-[[6-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoate

C32H26ClNO5 — CID 68666467

IUPACmethyl (2S)-2-[[6-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)c1cc2ccc(-c3ccc(Cl)cc3)cc2o1
InChIInChI=1S/C32H26ClNO5/c1-37-32(36)28(17-21-7-15-27(16-8-21)38-20-22-5-3-2-4-6-22)34-31(35)30-19-25-10-9-24(18-29(25)39-30)23-11-13-26(33)14-12-23/h2-16,18-19,28H,17,20H2,1H3,(H,34,35)/t28-/m0/s1
InChIKeyDFQQWMSBVXRMKO-NDEPHWFRSA-N
MW540.02 g/mol
LogP6.85
Rot. Bonds9

About methyl (2S)-2-[[6-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoate

methyl (2S)-2-[[6-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoate (PubChem CID 68666467) has the molecular formula C32H26ClNO5 and a molecular weight of 540.02 g/mol. Its IUPAC name is methyl (2S)-2-[[6-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[6-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
PubChem CID68666467
Molecular FormulaC32H26ClNO5
Molecular Weight540.02 g/mol
Exact Mass539.15
IUPAC Namemethyl (2S)-2-[[6-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)c1cc2ccc(-c3ccc(Cl)cc3)cc2o1
InChIInChI=1S/C32H26ClNO5/c1-37-32(36)28(17-21-7-15-27(16-8-21)38-20-22-5-3-2-4-6-22)34-31(35)30-19-25-10-9-24(18-29(25)39-30)23-11-13-26(33)14-12-23/h2-16,18-19,28H,17,20H2,1H3,(H,34,35)/t28-/m0/s1
InChIKeyDFQQWMSBVXRMKO-NDEPHWFRSA-N
XLogP6.85
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.02
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-2-[[6-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]-3-[4-[(3-fluorophenyl)methoxy]phenyl]propanoate
CID 68666576
methyl (2S)-2-[[5-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoate
CID 68667778
2-[[3-amino-6-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 59335640
methyl 2-[[6-(4-chlorophenyl)imidazo[1,2-a]pyridine-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 68666283
methyl (2S)-2-(1-benzofuran-2-carbonylamino)-3-(4-methoxyphenyl)propanoate
CID 86655478
methyl (2S)-2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-[4-[(4-fluorophenyl)methoxy]phenyl]propanoate
CID 68667835
methyl (2S)-2-[[2-(4-chlorophenyl)acetyl]amino]-3-phenylpropanoate
CID 40744068
methyl 2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-[4-[[3-(furan-2-yl)phenyl]methoxy]phenyl]propanoate
CID 68667298
methyl 2-[[4-[(4-phenoxyphenyl)methoxy]benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 77216139
methyl 3-phenyl-2-[[3-(4-phenylmethoxyphenyl)-1H-pyrazole-5-carbonyl]amino]propanoate
CID 58748843
methyl 2-[[7-(4-chlorophenyl)imidazo[1,2-a]pyridine-2-carbonyl]amino]-3-[4-[(4-ethylphenyl)methoxy]phenyl]propanoate
CID 68667228
methyl 2-[[4-(2-naphthalen-2-ylethoxy)benzoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 66912801

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[6-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoate?
The IUPAC name of methyl (2S)-2-[[6-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoate (CID 68666467) is methyl (2S)-2-[[6-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-[[6-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoate?
The canonical SMILES for methyl (2S)-2-[[6-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoate is COC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)c1cc2ccc(-c3ccc(Cl)cc3)cc2o1.
What is the InChIKey of methyl (2S)-2-[[6-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoate?
The InChIKey is DFQQWMSBVXRMKO-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H26ClNO5/c1-37-32(36)28(17-21-7-15-27(16-8-21)38-20-22-5-3-2-4-6-22)34-31(35)30-19-25-10-9-24(18-29(25)39-30)23-11-13-26(33)14-12-23/h2-16,18-19,28H,17,20H2,1H3,(H,34,35)/t28-/m0/s1.
What are the key properties of methyl (2S)-2-[[6-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoate?
methyl (2S)-2-[[6-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoate has a molecular weight of 540.02 g/mol, XLogP of 6.85, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[6-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoate is sourced from PubChem (CID 68666467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).