2-[(4-phenylmethoxyanilino)methylidene]propanedioic acid

C17H15NO5 — CID 134603737

IUPAC2-[(4-phenylmethoxyanilino)methylidene]propanedioic acid
SMILESO=C(O)C(=CNc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C17H15NO5/c19-16(20)15(17(21)22)10-18-13-6-8-14(9-7-13)23-11-12-4-2-1-3-5-12/h1-10,18H,11H2,(H,19,20)(H,21,22)
InChIKeyCCXLOTPQVLUBCY-UHFFFAOYSA-N
MW313.31 g/mol
LogP2.73
Rot. Bonds7

About 2-[(4-phenylmethoxyanilino)methylidene]propanedioic acid

2-[(4-phenylmethoxyanilino)methylidene]propanedioic acid (PubChem CID 134603737) has the molecular formula C17H15NO5 and a molecular weight of 313.31 g/mol. Its IUPAC name is 2-[(4-phenylmethoxyanilino)methylidene]propanedioic acid.

Molecular Properties

Compound Name2-[(4-phenylmethoxyanilino)methylidene]propanedioic acid
PubChem CID134603737
Molecular FormulaC17H15NO5
Molecular Weight313.31 g/mol
Exact Mass313.10
IUPAC Name2-[(4-phenylmethoxyanilino)methylidene]propanedioic acid
SMILESO=C(O)C(=CNc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C17H15NO5/c19-16(20)15(17(21)22)10-18-13-6-8-14(9-7-13)23-11-12-4-2-1-3-5-12/h1-10,18H,11H2,(H,19,20)(H,21,22)
InChIKeyCCXLOTPQVLUBCY-UHFFFAOYSA-N
XLogP2.73
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-[(4-phenylmethoxyanilino)methylidene]propanedioate
CID 140877905
2-[[3,4-bis(phenylmethoxy)anilino]methylidene]propanedioic acid
CID 67849323
2-[(4-propoxyanilino)methylidene]propanedioic acid
CID 18784127
1,1,1-trifluoro-4-(4-phenylmethoxyanilino)but-3-en-2-one
CID 4143702
3-(4-phenylmethoxyanilino)but-2-enoic acid
CID 154014909
3,5-dimethoxy-N-(4-phenylmethoxyphenyl)benzamide
CID 2791610
2-(morpholine-4-carbonyl)-3-(4-phenylmethoxyanilino)prop-2-enenitrile
CID 4603539
4-phenylmethoxybenzoic acid
CID 68896574
2,2,2-trichloro-N-(4-phenylmethoxyphenyl)acetamide
CID 884766
2-(4-phenylmethoxyanilino)propanoic acid
CID 22078170
3-(4-fluoroanilino)-N-(4-phenylmethoxyphenyl)propanamide
CID 109037756
[4-oxo-4-(4-phenylmethoxyanilino)butyl]azanium
CID 42149432

Frequently Asked Questions

What is the IUPAC name of 2-[(4-phenylmethoxyanilino)methylidene]propanedioic acid?
The IUPAC name of 2-[(4-phenylmethoxyanilino)methylidene]propanedioic acid (CID 134603737) is 2-[(4-phenylmethoxyanilino)methylidene]propanedioic acid.
What is the SMILES notation for 2-[(4-phenylmethoxyanilino)methylidene]propanedioic acid?
The canonical SMILES for 2-[(4-phenylmethoxyanilino)methylidene]propanedioic acid is O=C(O)C(=CNc1ccc(OCc2ccccc2)cc1)C(=O)O.
What is the InChIKey of 2-[(4-phenylmethoxyanilino)methylidene]propanedioic acid?
The InChIKey is CCXLOTPQVLUBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO5/c19-16(20)15(17(21)22)10-18-13-6-8-14(9-7-13)23-11-12-4-2-1-3-5-12/h1-10,18H,11H2,(H,19,20)(H,21,22).
What are the key properties of 2-[(4-phenylmethoxyanilino)methylidene]propanedioic acid?
2-[(4-phenylmethoxyanilino)methylidene]propanedioic acid has a molecular weight of 313.31 g/mol, XLogP of 2.73, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-phenylmethoxyanilino)methylidene]propanedioic acid is sourced from PubChem (CID 134603737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).