2-(2-formylanilino)-2-[(4-phenylphenyl)methyl]propanedioic acid

C23H19NO5 — CID 87094076

IUPAC2-(2-formylanilino)-2-[(4-phenylphenyl)methyl]propanedioic acid
SMILESO=Cc1ccccc1NC(Cc1ccc(-c2ccccc2)cc1)(C(=O)O)C(=O)O
InChIInChI=1S/C23H19NO5/c25-15-19-8-4-5-9-20(19)24-23(21(26)27,22(28)29)14-16-10-12-18(13-11-16)17-6-2-1-3-7-17/h1-13,15,24H,14H2,(H,26,27)(H,28,29)
InChIKeyAJDXOQIFMZRPNV-UHFFFAOYSA-N
MW389.41 g/mol
LogP3.73
Rot. Bonds8

About 2-(2-formylanilino)-2-[(4-phenylphenyl)methyl]propanedioic acid

2-(2-formylanilino)-2-[(4-phenylphenyl)methyl]propanedioic acid (PubChem CID 87094076) has the molecular formula C23H19NO5 and a molecular weight of 389.41 g/mol. Its IUPAC name is 2-(2-formylanilino)-2-[(4-phenylphenyl)methyl]propanedioic acid.

Molecular Properties

Compound Name2-(2-formylanilino)-2-[(4-phenylphenyl)methyl]propanedioic acid
PubChem CID87094076
Molecular FormulaC23H19NO5
Molecular Weight389.41 g/mol
Exact Mass389.13
IUPAC Name2-(2-formylanilino)-2-[(4-phenylphenyl)methyl]propanedioic acid
SMILESO=Cc1ccccc1NC(Cc1ccc(-c2ccccc2)cc1)(C(=O)O)C(=O)O
InChIInChI=1S/C23H19NO5/c25-15-19-8-4-5-9-20(19)24-23(21(26)27,22(28)29)14-16-10-12-18(13-11-16)17-6-2-1-3-7-17/h1-13,15,24H,14H2,(H,26,27)(H,28,29)
InChIKeyAJDXOQIFMZRPNV-UHFFFAOYSA-N
XLogP3.73
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-formylanilino)-2-[(4-phenylphenyl)methyl]propanedioic acid?
The IUPAC name of 2-(2-formylanilino)-2-[(4-phenylphenyl)methyl]propanedioic acid (CID 87094076) is 2-(2-formylanilino)-2-[(4-phenylphenyl)methyl]propanedioic acid.
What is the SMILES notation for 2-(2-formylanilino)-2-[(4-phenylphenyl)methyl]propanedioic acid?
The canonical SMILES for 2-(2-formylanilino)-2-[(4-phenylphenyl)methyl]propanedioic acid is O=Cc1ccccc1NC(Cc1ccc(-c2ccccc2)cc1)(C(=O)O)C(=O)O.
What is the InChIKey of 2-(2-formylanilino)-2-[(4-phenylphenyl)methyl]propanedioic acid?
The InChIKey is AJDXOQIFMZRPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO5/c25-15-19-8-4-5-9-20(19)24-23(21(26)27,22(28)29)14-16-10-12-18(13-11-16)17-6-2-1-3-7-17/h1-13,15,24H,14H2,(H,26,27)(H,28,29).
What are the key properties of 2-(2-formylanilino)-2-[(4-phenylphenyl)methyl]propanedioic acid?
2-(2-formylanilino)-2-[(4-phenylphenyl)methyl]propanedioic acid has a molecular weight of 389.41 g/mol, XLogP of 3.73, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-formylanilino)-2-[(4-phenylphenyl)methyl]propanedioic acid is sourced from PubChem (CID 87094076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).