(2S)-2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-nitroanilino]-3-phenylpropanoic acid

C36H28N2O5 — CID 68980842

IUPAC(2S)-2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-nitroanilino]-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)Nc1ccc(-c2ccc(-c3c(Cc4ccccc4)oc4ccccc34)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C36H28N2O5/c39-36(40)31(21-24-9-3-1-4-10-24)37-30-20-19-28(23-32(30)38(41)42)26-15-17-27(18-16-26)35-29-13-7-8-14-33(29)43-34(35)22-25-11-5-2-6-12-25/h1-20,23,31,37H,21-22H2,(H,39,40)/t31-/m0/s1
InChIKeyVZQPGBMZSRZGNS-HKBQPEDESA-N
MW568.63 g/mol
LogP8.37
Rot. Bonds10

About (2S)-2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-nitroanilino]-3-phenylpropanoic acid

(2S)-2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-nitroanilino]-3-phenylpropanoic acid (PubChem CID 68980842) has the molecular formula C36H28N2O5 and a molecular weight of 568.63 g/mol. Its IUPAC name is (2S)-2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-nitroanilino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-nitroanilino]-3-phenylpropanoic acid
PubChem CID68980842
Molecular FormulaC36H28N2O5
Molecular Weight568.63 g/mol
Exact Mass568.20
IUPAC Name(2S)-2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-nitroanilino]-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)Nc1ccc(-c2ccc(-c3c(Cc4ccccc4)oc4ccccc34)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C36H28N2O5/c39-36(40)31(21-24-9-3-1-4-10-24)37-30-20-19-28(23-32(30)38(41)42)26-15-17-27(18-16-26)35-29-13-7-8-14-33(29)43-34(35)22-25-11-5-2-6-12-25/h1-20,23,31,37H,21-22H2,(H,39,40)/t31-/m0/s1
InChIKeyVZQPGBMZSRZGNS-HKBQPEDESA-N
XLogP8.37
TPSA105.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.63
LogP ≤ 58.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-nitroanilino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-nitroanilino]-3-phenylpropanoic acid (CID 68980842) is (2S)-2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-nitroanilino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-nitroanilino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-nitroanilino]-3-phenylpropanoic acid is O=C(O)[C@H](Cc1ccccc1)Nc1ccc(-c2ccc(-c3c(Cc4ccccc4)oc4ccccc34)cc2)cc1[N+](=O)[O-].
What is the InChIKey of (2S)-2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-nitroanilino]-3-phenylpropanoic acid?
The InChIKey is VZQPGBMZSRZGNS-HKBQPEDESA-N. The full InChI is InChI=1S/C36H28N2O5/c39-36(40)31(21-24-9-3-1-4-10-24)37-30-20-19-28(23-32(30)38(41)42)26-15-17-27(18-16-26)35-29-13-7-8-14-33(29)43-34(35)22-25-11-5-2-6-12-25/h1-20,23,31,37H,21-22H2,(H,39,40)/t31-/m0/s1.
What are the key properties of (2S)-2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-nitroanilino]-3-phenylpropanoic acid?
(2S)-2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-nitroanilino]-3-phenylpropanoic acid has a molecular weight of 568.63 g/mol, XLogP of 8.37, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[4-(2-benzyl-1-benzofuran-3-yl)phenyl]-2-nitroanilino]-3-phenylpropanoic acid is sourced from PubChem (CID 68980842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).