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

C26H20N2O5 — CID 70651715

IUPAC3-[4-(4-cyanophenyl)phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
SMILESCOc1ccc2oc(C(=O)NC(Cc3ccc(-c4ccc(C#N)cc4)cc3)C(=O)O)cc2c1
InChIInChI=1S/C26H20N2O5/c1-32-21-10-11-23-20(13-21)14-24(33-23)25(29)28-22(26(30)31)12-16-2-6-18(7-3-16)19-8-4-17(15-27)5-9-19/h2-11,13-14,22H,12H2,1H3,(H,28,29)(H,30,31)
InChIKeyLRQNQLGFIVNDLN-UHFFFAOYSA-N
MW440.46 g/mol
LogP4.41
Rot. Bonds7

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

3-[4-(4-cyanophenyl)phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid (PubChem CID 70651715) has the molecular formula C26H20N2O5 and a molecular weight of 440.46 g/mol. Its IUPAC name is 3-[4-(4-cyanophenyl)phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[4-(4-cyanophenyl)phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
PubChem CID70651715
Molecular FormulaC26H20N2O5
Molecular Weight440.46 g/mol
Exact Mass440.14
IUPAC Name3-[4-(4-cyanophenyl)phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
SMILESCOc1ccc2oc(C(=O)NC(Cc3ccc(-c4ccc(C#N)cc4)cc3)C(=O)O)cc2c1
InChIInChI=1S/C26H20N2O5/c1-32-21-10-11-23-20(13-21)14-24(33-23)25(29)28-22(26(30)31)12-16-2-6-18(7-3-16)19-8-4-17(15-27)5-9-19/h2-11,13-14,22H,12H2,1H3,(H,28,29)(H,30,31)
InChIKeyLRQNQLGFIVNDLN-UHFFFAOYSA-N
XLogP4.41
TPSA112.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-(4-cyanophenyl)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 70652438
2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]-3-(4-pyridin-4-ylphenyl)propanoic acid
CID 70651710
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
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-[(3-cyanophenyl)methoxy]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 70651997
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

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-cyanophenyl)phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid?
The IUPAC name of 3-[4-(4-cyanophenyl)phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid (CID 70651715) is 3-[4-(4-cyanophenyl)phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[4-(4-cyanophenyl)phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-[4-(4-cyanophenyl)phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid is COc1ccc2oc(C(=O)NC(Cc3ccc(-c4ccc(C#N)cc4)cc3)C(=O)O)cc2c1.
What is the InChIKey of 3-[4-(4-cyanophenyl)phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid?
The InChIKey is LRQNQLGFIVNDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O5/c1-32-21-10-11-23-20(13-21)14-24(33-23)25(29)28-22(26(30)31)12-16-2-6-18(7-3-16)19-8-4-17(15-27)5-9-19/h2-11,13-14,22H,12H2,1H3,(H,28,29)(H,30,31).
What are the key properties of 3-[4-(4-cyanophenyl)phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid?
3-[4-(4-cyanophenyl)phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid has a molecular weight of 440.46 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-cyanophenyl)phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 70651715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).