3-[4-[2-carboxy-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]ethyl]phenyl]benzoic acid

C26H21NO7 — CID 70651777

IUPAC3-[4-[2-carboxy-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]ethyl]phenyl]benzoic acid
SMILESCOc1ccc2oc(C(=O)NC(Cc3ccc(-c4cccc(C(=O)O)c4)cc3)C(=O)O)cc2c1
InChIInChI=1S/C26H21NO7/c1-33-20-9-10-22-19(13-20)14-23(34-22)24(28)27-21(26(31)32)11-15-5-7-16(8-6-15)17-3-2-4-18(12-17)25(29)30/h2-10,12-14,21H,11H2,1H3,(H,27,28)(H,29,30)(H,31,32)
InChIKeyQIGDWWQVPJFFDI-UHFFFAOYSA-N
MW459.45 g/mol
LogP4.23
Rot. Bonds8

About 3-[4-[2-carboxy-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]ethyl]phenyl]benzoic acid

3-[4-[2-carboxy-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]ethyl]phenyl]benzoic acid (PubChem CID 70651777) has the molecular formula C26H21NO7 and a molecular weight of 459.45 g/mol. Its IUPAC name is 3-[4-[2-carboxy-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]ethyl]phenyl]benzoic acid.

Molecular Properties

Compound Name3-[4-[2-carboxy-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]ethyl]phenyl]benzoic acid
PubChem CID70651777
Molecular FormulaC26H21NO7
Molecular Weight459.45 g/mol
Exact Mass459.13
IUPAC Name3-[4-[2-carboxy-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]ethyl]phenyl]benzoic acid
SMILESCOc1ccc2oc(C(=O)NC(Cc3ccc(-c4cccc(C(=O)O)c4)cc3)C(=O)O)cc2c1
InChIInChI=1S/C26H21NO7/c1-33-20-9-10-22-19(13-20)14-23(34-22)24(28)27-21(26(31)32)11-15-5-7-16(8-6-15)17-3-2-4-18(12-17)25(29)30/h2-10,12-14,21H,11H2,1H3,(H,27,28)(H,29,30)(H,31,32)
InChIKeyQIGDWWQVPJFFDI-UHFFFAOYSA-N
XLogP4.23
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.45
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-[4-(3-carbamoylphenyl)phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 70652418
3-[4-[3-(dimethylcarbamoyl)phenyl]phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 70651763
2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]-3-(4-pyridin-4-ylphenyl)propanoic acid
CID 70651710
3-[4-(4-cyanophenyl)phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 70651715
(2S)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]-3-[4-(2-methoxyphenyl)phenyl]propanoic acid
CID 70651836
(2S)-3-(4-cyanophenyl)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 70652438
(2S)-3-[4-(2-ethoxyphenyl)phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 70651785
3-[4-(2-ethoxyphenyl)phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 56597078
3-[4-[(2E)-4-carbamoylpenta-2,4-dien-2-yl]phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 88875517
(2S)-3-(1H-indol-2-yl)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 67998256
4-[[(1S)-1-carboxy-2-[4-(3-methoxyphenyl)phenyl]ethyl]carbamoyl]-3-chlorobenzoic acid
CID 174412836
methyl (2S)-2-(1-benzofuran-2-carbonylamino)-3-(4-methoxyphenyl)propanoate
CID 86655478

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-carboxy-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]ethyl]phenyl]benzoic acid?
The IUPAC name of 3-[4-[2-carboxy-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]ethyl]phenyl]benzoic acid (CID 70651777) is 3-[4-[2-carboxy-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]ethyl]phenyl]benzoic acid.
What is the SMILES notation for 3-[4-[2-carboxy-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]ethyl]phenyl]benzoic acid?
The canonical SMILES for 3-[4-[2-carboxy-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]ethyl]phenyl]benzoic acid is COc1ccc2oc(C(=O)NC(Cc3ccc(-c4cccc(C(=O)O)c4)cc3)C(=O)O)cc2c1.
What is the InChIKey of 3-[4-[2-carboxy-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]ethyl]phenyl]benzoic acid?
The InChIKey is QIGDWWQVPJFFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO7/c1-33-20-9-10-22-19(13-20)14-23(34-22)24(28)27-21(26(31)32)11-15-5-7-16(8-6-15)17-3-2-4-18(12-17)25(29)30/h2-10,12-14,21H,11H2,1H3,(H,27,28)(H,29,30)(H,31,32).
What are the key properties of 3-[4-[2-carboxy-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]ethyl]phenyl]benzoic acid?
3-[4-[2-carboxy-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]ethyl]phenyl]benzoic acid has a molecular weight of 459.45 g/mol, XLogP of 4.23, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-carboxy-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]ethyl]phenyl]benzoic acid is sourced from PubChem (CID 70651777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).