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

C11H11NO5 — CID 18473105

IUPAC2-[(4-methoxyanilino)methylidene]propanedioic acid
SMILESCOc1ccc(NC=C(C(=O)O)C(=O)O)cc1
InChIInChI=1S/C11H11NO5/c1-17-8-4-2-7(3-5-8)12-6-9(10(13)14)11(15)16/h2-6,12H,1H3,(H,13,14)(H,15,16)
InChIKeyJCRCOWUUSZFMSI-UHFFFAOYSA-N
MW237.21 g/mol
LogP1.16
Rot. Bonds5

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

2-[(4-methoxyanilino)methylidene]propanedioic acid (PubChem CID 18473105) has the molecular formula C11H11NO5 and a molecular weight of 237.21 g/mol. Its IUPAC name is 2-[(4-methoxyanilino)methylidene]propanedioic acid.

Molecular Properties

Compound Name2-[(4-methoxyanilino)methylidene]propanedioic acid
PubChem CID18473105
Molecular FormulaC11H11NO5
Molecular Weight237.21 g/mol
Exact Mass237.06
IUPAC Name2-[(4-methoxyanilino)methylidene]propanedioic acid
SMILESCOc1ccc(NC=C(C(=O)O)C(=O)O)cc1
InChIInChI=1S/C11H11NO5/c1-17-8-4-2-7(3-5-8)12-6-9(10(13)14)11(15)16/h2-6,12H,1H3,(H,13,14)(H,15,16)
InChIKeyJCRCOWUUSZFMSI-UHFFFAOYSA-N
XLogP1.16
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.21
LogP ≤ 51.16
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'}

Analyze 2-[(4-methoxyanilino)methylidene]propanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-propoxyanilino)methylidene]propanedioic acid
CID 18784127
3-anilino-2-(4-methoxyphenyl)prop-2-enoic acid
CID 70039469
3-anilino-2-methoxycarbonylprop-2-enoic acid
CID 23246551
2-[(4-phenylmethoxyanilino)methylidene]propanedioic acid
CID 134603737
(Z)-2-chloro-3-(4-methoxyanilino)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 132549616
2-(4-methoxyanilino)-2-oxoacetic acid
CID 4962374
3-(3,5-dimethylanilino)-2-(4-methoxyphenyl)prop-2-enoic acid
CID 70038814
2-methoxycarbonyl-3-(4-methoxyphenyl)prop-2-enoic acid
CID 3653010
(E)-3-(4-methoxyanilino)-N-methyl-2-nitroprop-2-enamide
CID 124670408
N'-(4-fluorophenyl)-N-(4-methoxyphenyl)oxamide
CID 44995864
1,3-bis(4-methoxyphenyl)urea
CID 139045428
(E)-2-hydroxy-3-(4-methoxyphenyl)prop-2-enoic acid
CID 11019723

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyanilino)methylidene]propanedioic acid?
The IUPAC name of 2-[(4-methoxyanilino)methylidene]propanedioic acid (CID 18473105) is 2-[(4-methoxyanilino)methylidene]propanedioic acid.
What is the SMILES notation for 2-[(4-methoxyanilino)methylidene]propanedioic acid?
The canonical SMILES for 2-[(4-methoxyanilino)methylidene]propanedioic acid is COc1ccc(NC=C(C(=O)O)C(=O)O)cc1.
What is the InChIKey of 2-[(4-methoxyanilino)methylidene]propanedioic acid?
The InChIKey is JCRCOWUUSZFMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO5/c1-17-8-4-2-7(3-5-8)12-6-9(10(13)14)11(15)16/h2-6,12H,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-[(4-methoxyanilino)methylidene]propanedioic acid?
2-[(4-methoxyanilino)methylidene]propanedioic acid has a molecular weight of 237.21 g/mol, XLogP of 1.16, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyanilino)methylidene]propanedioic acid is sourced from PubChem (CID 18473105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).