2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]-3-(4-pyridin-4-ylphenyl)propanoic acid

C24H20N2O5 — CID 70651710

IUPAC2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]-3-(4-pyridin-4-ylphenyl)propanoic acid
SMILESCOc1ccc2oc(C(=O)NC(Cc3ccc(-c4ccncc4)cc3)C(=O)O)cc2c1
InChIInChI=1S/C24H20N2O5/c1-30-19-6-7-21-18(13-19)14-22(31-21)23(27)26-20(24(28)29)12-15-2-4-16(5-3-15)17-8-10-25-11-9-17/h2-11,13-14,20H,12H2,1H3,(H,26,27)(H,28,29)
InChIKeyBFXXGTFUGMDXDS-UHFFFAOYSA-N
MW416.43 g/mol
LogP3.93
Rot. Bonds7

About 2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]-3-(4-pyridin-4-ylphenyl)propanoic acid

2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]-3-(4-pyridin-4-ylphenyl)propanoic acid (PubChem CID 70651710) has the molecular formula C24H20N2O5 and a molecular weight of 416.43 g/mol. Its IUPAC name is 2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]-3-(4-pyridin-4-ylphenyl)propanoic acid.

Molecular Properties

Compound Name2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]-3-(4-pyridin-4-ylphenyl)propanoic acid
PubChem CID70651710
Molecular FormulaC24H20N2O5
Molecular Weight416.43 g/mol
Exact Mass416.14
IUPAC Name2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]-3-(4-pyridin-4-ylphenyl)propanoic acid
SMILESCOc1ccc2oc(C(=O)NC(Cc3ccc(-c4ccncc4)cc3)C(=O)O)cc2c1
InChIInChI=1S/C24H20N2O5/c1-30-19-6-7-21-18(13-19)14-22(31-21)23(27)26-20(24(28)29)12-15-2-4-16(5-3-15)17-8-10-25-11-9-17/h2-11,13-14,20H,12H2,1H3,(H,26,27)(H,28,29)
InChIKeyBFXXGTFUGMDXDS-UHFFFAOYSA-N
XLogP3.93
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(4-cyanophenyl)phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 70651715
3-[4-[2-carboxy-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]ethyl]phenyl]benzoic acid
CID 70651777
(2S)-3-[4-(3-carbamoylphenyl)phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 70652418
(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
3-[4-[3-(dimethylcarbamoyl)phenyl]phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 70651763
(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
3-[(4-ethylphenyl)methoxy]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 70652439
3-[(4-fluorophenyl)methoxy]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 70651258

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]-3-(4-pyridin-4-ylphenyl)propanoic acid?
The IUPAC name of 2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]-3-(4-pyridin-4-ylphenyl)propanoic acid (CID 70651710) is 2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]-3-(4-pyridin-4-ylphenyl)propanoic acid.
What is the SMILES notation for 2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]-3-(4-pyridin-4-ylphenyl)propanoic acid?
The canonical SMILES for 2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]-3-(4-pyridin-4-ylphenyl)propanoic acid is COc1ccc2oc(C(=O)NC(Cc3ccc(-c4ccncc4)cc3)C(=O)O)cc2c1.
What is the InChIKey of 2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]-3-(4-pyridin-4-ylphenyl)propanoic acid?
The InChIKey is BFXXGTFUGMDXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O5/c1-30-19-6-7-21-18(13-19)14-22(31-21)23(27)26-20(24(28)29)12-15-2-4-16(5-3-15)17-8-10-25-11-9-17/h2-11,13-14,20H,12H2,1H3,(H,26,27)(H,28,29).
What are the key properties of 2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]-3-(4-pyridin-4-ylphenyl)propanoic acid?
2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]-3-(4-pyridin-4-ylphenyl)propanoic acid has a molecular weight of 416.43 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]-3-(4-pyridin-4-ylphenyl)propanoic acid is sourced from PubChem (CID 70651710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).