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

C32H25ClFNO5 — CID 68666576

IUPACmethyl (2S)-2-[[6-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]-3-[4-[(3-fluorophenyl)methoxy]phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OCc2cccc(F)c2)cc1)NC(=O)c1cc2ccc(-c3ccc(Cl)cc3)cc2o1
InChIInChI=1S/C32H25ClFNO5/c1-38-32(37)28(16-20-5-13-27(14-6-20)39-19-21-3-2-4-26(34)15-21)35-31(36)30-18-24-8-7-23(17-29(24)40-30)22-9-11-25(33)12-10-22/h2-15,17-18,28H,16,19H2,1H3,(H,35,36)/t28-/m0/s1
InChIKeyOOEDAIVCHAXJMQ-NDEPHWFRSA-N
MW558.01 g/mol
LogP6.99
Rot. Bonds9

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

methyl (2S)-2-[[6-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]-3-[4-[(3-fluorophenyl)methoxy]phenyl]propanoate (PubChem CID 68666576) has the molecular formula C32H25ClFNO5 and a molecular weight of 558.01 g/mol. Its IUPAC name is methyl (2S)-2-[[6-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]-3-[4-[(3-fluorophenyl)methoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[6-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]-3-[4-[(3-fluorophenyl)methoxy]phenyl]propanoate
PubChem CID68666576
Molecular FormulaC32H25ClFNO5
Molecular Weight558.01 g/mol
Exact Mass557.14
IUPAC Namemethyl (2S)-2-[[6-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]-3-[4-[(3-fluorophenyl)methoxy]phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OCc2cccc(F)c2)cc1)NC(=O)c1cc2ccc(-c3ccc(Cl)cc3)cc2o1
InChIInChI=1S/C32H25ClFNO5/c1-38-32(37)28(16-20-5-13-27(14-6-20)39-19-21-3-2-4-26(34)15-21)35-31(36)30-18-24-8-7-23(17-29(24)40-30)22-9-11-25(33)12-10-22/h2-15,17-18,28H,16,19H2,1H3,(H,35,36)/t28-/m0/s1
InChIKeyOOEDAIVCHAXJMQ-NDEPHWFRSA-N
XLogP6.99
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.01
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-2-[[6-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]-3-[4-[(3-fluorophenyl)methoxy]phenyl]propanoate with MolForge

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Related Compounds

methyl (2S)-2-[[6-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 68666467
methyl (2S)-2-[[5-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]-3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoate
CID 68667778
methyl (2S)-2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-[4-[(4-fluorophenyl)methoxy]phenyl]propanoate
CID 68667835
methyl 2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-[4-[[3-(furan-2-yl)phenyl]methoxy]phenyl]propanoate
CID 68667298
methyl (2S)-2-(1-benzofuran-2-carbonylamino)-3-(4-methoxyphenyl)propanoate
CID 86655478
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 2-[[7-(4-chlorophenyl)imidazo[1,2-a]pyridine-2-carbonyl]amino]-3-[4-[(4-ethylphenyl)methoxy]phenyl]propanoate
CID 68667228
(2S)-2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-[4-[(3-methylphenyl)methoxy]phenyl]propanoic acid
CID 68667458
2-[[5-(4-chlorophenyl)-1-benzothiophene-2-carbonyl]amino]-3-[4-[(3-methylphenyl)methoxy]phenyl]propanoic acid
CID 59335752
[(4-fluorophenyl)methyl-[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino] 6-(4-chlorophenyl)-1-benzofuran-2-carboxylate
CID 172762665
methyl (2S)-2-[(2-amino-5-chlorobenzoyl)amino]-3-[4-(3-hydroxyphenyl)phenyl]propanoate
CID 68866789

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[6-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]-3-[4-[(3-fluorophenyl)methoxy]phenyl]propanoate?
The IUPAC name of methyl (2S)-2-[[6-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]-3-[4-[(3-fluorophenyl)methoxy]phenyl]propanoate (CID 68666576) is methyl (2S)-2-[[6-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]-3-[4-[(3-fluorophenyl)methoxy]phenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-[[6-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]-3-[4-[(3-fluorophenyl)methoxy]phenyl]propanoate?
The canonical SMILES for methyl (2S)-2-[[6-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]-3-[4-[(3-fluorophenyl)methoxy]phenyl]propanoate is COC(=O)[C@H](Cc1ccc(OCc2cccc(F)c2)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-[(3-fluorophenyl)methoxy]phenyl]propanoate?
The InChIKey is OOEDAIVCHAXJMQ-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H25ClFNO5/c1-38-32(37)28(16-20-5-13-27(14-6-20)39-19-21-3-2-4-26(34)15-21)35-31(36)30-18-24-8-7-23(17-29(24)40-30)22-9-11-25(33)12-10-22/h2-15,17-18,28H,16,19H2,1H3,(H,35,36)/t28-/m0/s1.
What are the key properties of methyl (2S)-2-[[6-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]-3-[4-[(3-fluorophenyl)methoxy]phenyl]propanoate?
methyl (2S)-2-[[6-(4-chlorophenyl)-1-benzofuran-2-carbonyl]amino]-3-[4-[(3-fluorophenyl)methoxy]phenyl]propanoate has a molecular weight of 558.01 g/mol, XLogP of 6.99, 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-[(3-fluorophenyl)methoxy]phenyl]propanoate is sourced from PubChem (CID 68666576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).