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

C27H25NO6 — CID 56597078

IUPAC3-[4-(2-ethoxyphenyl)phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
SMILESCCOc1ccccc1-c1ccc(CC(NC(=O)c2cc3cc(OC)ccc3o2)C(=O)O)cc1
InChIInChI=1S/C27H25NO6/c1-3-33-24-7-5-4-6-21(24)18-10-8-17(9-11-18)14-22(27(30)31)28-26(29)25-16-19-15-20(32-2)12-13-23(19)34-25/h4-13,15-16,22H,3,14H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyAEBKBQWHZWKTSX-UHFFFAOYSA-N
MW459.50 g/mol
LogP4.93
Rot. Bonds9

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

3-[4-(2-ethoxyphenyl)phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid (PubChem CID 56597078) has the molecular formula C27H25NO6 and a molecular weight of 459.50 g/mol. Its IUPAC name is 3-[4-(2-ethoxyphenyl)phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[4-(2-ethoxyphenyl)phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
PubChem CID56597078
Molecular FormulaC27H25NO6
Molecular Weight459.50 g/mol
Exact Mass459.17
IUPAC Name3-[4-(2-ethoxyphenyl)phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
SMILESCCOc1ccccc1-c1ccc(CC(NC(=O)c2cc3cc(OC)ccc3o2)C(=O)O)cc1
InChIInChI=1S/C27H25NO6/c1-3-33-24-7-5-4-6-21(24)18-10-8-17(9-11-18)14-22(27(30)31)28-26(29)25-16-19-15-20(32-2)12-13-23(19)34-25/h4-13,15-16,22H,3,14H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyAEBKBQWHZWKTSX-UHFFFAOYSA-N
XLogP4.93
TPSA98.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-[4-(2-ethoxyphenyl)phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 70651785
(2S)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]-3-[4-(2-methoxyphenyl)phenyl]propanoic acid
CID 70651836
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
3-[4-(4-cyanophenyl)phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 70651715
(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-(1H-indol-2-yl)-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 67998256
3-[(3-ethoxyphenyl)methoxy]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 70651372
methyl (2S)-2-(1-benzofuran-2-carbonylamino)-3-(4-methoxyphenyl)propanoate
CID 86655478
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-(2-ethoxyphenyl)phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid?
The IUPAC name of 3-[4-(2-ethoxyphenyl)phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid (CID 56597078) is 3-[4-(2-ethoxyphenyl)phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[4-(2-ethoxyphenyl)phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-[4-(2-ethoxyphenyl)phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid is CCOc1ccccc1-c1ccc(CC(NC(=O)c2cc3cc(OC)ccc3o2)C(=O)O)cc1.
What is the InChIKey of 3-[4-(2-ethoxyphenyl)phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid?
The InChIKey is AEBKBQWHZWKTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO6/c1-3-33-24-7-5-4-6-21(24)18-10-8-17(9-11-18)14-22(27(30)31)28-26(29)25-16-19-15-20(32-2)12-13-23(19)34-25/h4-13,15-16,22H,3,14H2,1-2H3,(H,28,29)(H,30,31).
What are the key properties of 3-[4-(2-ethoxyphenyl)phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid?
3-[4-(2-ethoxyphenyl)phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid has a molecular weight of 459.50 g/mol, XLogP of 4.93, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-ethoxyphenyl)phenyl]-2-[(5-methoxy-1-benzofuran-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 56597078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).