6-(4-chlorophenyl)-3-[[2-[4-[(4-fluorophenyl)methoxy]phenyl]acetyl]amino]-1-benzofuran-2-carboxylic acid

C30H21ClFNO5 — CID 59335782

IUPAC6-(4-chlorophenyl)-3-[[2-[4-[(4-fluorophenyl)methoxy]phenyl]acetyl]amino]-1-benzofuran-2-carboxylic acid
SMILESO=C(Cc1ccc(OCc2ccc(F)cc2)cc1)Nc1c(C(=O)O)oc2cc(-c3ccc(Cl)cc3)ccc12
InChIInChI=1S/C30H21ClFNO5/c31-22-8-5-20(6-9-22)21-7-14-25-26(16-21)38-29(30(35)36)28(25)33-27(34)15-18-3-12-24(13-4-18)37-17-19-1-10-23(32)11-2-19/h1-14,16H,15,17H2,(H,33,34)(H,35,36)
InChIKeyLFHRVNOJAMRRLC-UHFFFAOYSA-N
MW529.95 g/mol
LogP7.35
Rot. Bonds8

About 6-(4-chlorophenyl)-3-[[2-[4-[(4-fluorophenyl)methoxy]phenyl]acetyl]amino]-1-benzofuran-2-carboxylic acid

6-(4-chlorophenyl)-3-[[2-[4-[(4-fluorophenyl)methoxy]phenyl]acetyl]amino]-1-benzofuran-2-carboxylic acid (PubChem CID 59335782) has the molecular formula C30H21ClFNO5 and a molecular weight of 529.95 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-3-[[2-[4-[(4-fluorophenyl)methoxy]phenyl]acetyl]amino]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name6-(4-chlorophenyl)-3-[[2-[4-[(4-fluorophenyl)methoxy]phenyl]acetyl]amino]-1-benzofuran-2-carboxylic acid
PubChem CID59335782
Molecular FormulaC30H21ClFNO5
Molecular Weight529.95 g/mol
Exact Mass529.11
IUPAC Name6-(4-chlorophenyl)-3-[[2-[4-[(4-fluorophenyl)methoxy]phenyl]acetyl]amino]-1-benzofuran-2-carboxylic acid
SMILESO=C(Cc1ccc(OCc2ccc(F)cc2)cc1)Nc1c(C(=O)O)oc2cc(-c3ccc(Cl)cc3)ccc12
InChIInChI=1S/C30H21ClFNO5/c31-22-8-5-20(6-9-22)21-7-14-25-26(16-21)38-29(30(35)36)28(25)33-27(34)15-18-3-12-24(13-4-18)37-17-19-1-10-23(32)11-2-19/h1-14,16H,15,17H2,(H,33,34)(H,35,36)
InChIKeyLFHRVNOJAMRRLC-UHFFFAOYSA-N
XLogP7.35
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.95
LogP ≤ 57.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-3-[[2-[4-[(4-fluorophenyl)methoxy]phenyl]acetyl]amino]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 6-(4-chlorophenyl)-3-[[2-[4-[(4-fluorophenyl)methoxy]phenyl]acetyl]amino]-1-benzofuran-2-carboxylic acid (CID 59335782) is 6-(4-chlorophenyl)-3-[[2-[4-[(4-fluorophenyl)methoxy]phenyl]acetyl]amino]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 6-(4-chlorophenyl)-3-[[2-[4-[(4-fluorophenyl)methoxy]phenyl]acetyl]amino]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 6-(4-chlorophenyl)-3-[[2-[4-[(4-fluorophenyl)methoxy]phenyl]acetyl]amino]-1-benzofuran-2-carboxylic acid is O=C(Cc1ccc(OCc2ccc(F)cc2)cc1)Nc1c(C(=O)O)oc2cc(-c3ccc(Cl)cc3)ccc12.
What is the InChIKey of 6-(4-chlorophenyl)-3-[[2-[4-[(4-fluorophenyl)methoxy]phenyl]acetyl]amino]-1-benzofuran-2-carboxylic acid?
The InChIKey is LFHRVNOJAMRRLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21ClFNO5/c31-22-8-5-20(6-9-22)21-7-14-25-26(16-21)38-29(30(35)36)28(25)33-27(34)15-18-3-12-24(13-4-18)37-17-19-1-10-23(32)11-2-19/h1-14,16H,15,17H2,(H,33,34)(H,35,36).
What are the key properties of 6-(4-chlorophenyl)-3-[[2-[4-[(4-fluorophenyl)methoxy]phenyl]acetyl]amino]-1-benzofuran-2-carboxylic acid?
6-(4-chlorophenyl)-3-[[2-[4-[(4-fluorophenyl)methoxy]phenyl]acetyl]amino]-1-benzofuran-2-carboxylic acid has a molecular weight of 529.95 g/mol, XLogP of 7.35, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-3-[[2-[4-[(4-fluorophenyl)methoxy]phenyl]acetyl]amino]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 59335782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).