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

C13H15NO5 — CID 18784127

IUPAC2-[(4-propoxyanilino)methylidene]propanedioic acid
SMILESCCCOc1ccc(NC=C(C(=O)O)C(=O)O)cc1
InChIInChI=1S/C13H15NO5/c1-2-7-19-10-5-3-9(4-6-10)14-8-11(12(15)16)13(17)18/h3-6,8,14H,2,7H2,1H3,(H,15,16)(H,17,18)
InChIKeyAMJRRPKDLLGPIP-UHFFFAOYSA-N
MW265.27 g/mol
LogP1.94
Rot. Bonds7

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

2-[(4-propoxyanilino)methylidene]propanedioic acid (PubChem CID 18784127) has the molecular formula C13H15NO5 and a molecular weight of 265.27 g/mol. Its IUPAC name is 2-[(4-propoxyanilino)methylidene]propanedioic acid.

Molecular Properties

Compound Name2-[(4-propoxyanilino)methylidene]propanedioic acid
PubChem CID18784127
Molecular FormulaC13H15NO5
Molecular Weight265.27 g/mol
Exact Mass265.10
IUPAC Name2-[(4-propoxyanilino)methylidene]propanedioic acid
SMILESCCCOc1ccc(NC=C(C(=O)O)C(=O)O)cc1
InChIInChI=1S/C13H15NO5/c1-2-7-19-10-5-3-9(4-6-10)14-8-11(12(15)16)13(17)18/h3-6,8,14H,2,7H2,1H3,(H,15,16)(H,17,18)
InChIKeyAMJRRPKDLLGPIP-UHFFFAOYSA-N
XLogP1.94
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 51.94
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

2-(4-propoxyanilino)acetic acid
CID 15310375
1-N',2-N'-bis(4-propoxyphenyl)ethanedihydrazide
CID 138619746
(E)-4-(4-propoxyanilino)but-2-enoic acid
CID 103248230
2-[(4-butoxyphenyl)methylidene]propanedioic acid
CID 21291628
3-(4-fluorophenyl)-N-(4-propoxyphenyl)prop-2-enamide
CID 4943064
N-(4-fluorophenyl)-3-(4-propoxyphenyl)prop-2-enamide
CID 2791684
1-ethyl-3-(4-propoxyphenyl)urea
CID 115881886
dimethyl 2-[(4-phenylmethoxyanilino)methylidene]propanedioate
CID 140877905
2-(4-fluoroanilino)-N-(4-propoxyphenyl)acetamide
CID 54811098
N-(4-propoxyanilino)formamide
CID 70440281
3-oxo-3-(4-propoxyphenyl)propanoic acid
CID 170886903
N-ethyl-N'-(4-propoxyphenyl)oxamide
CID 124624762

Frequently Asked Questions

What is the IUPAC name of 2-[(4-propoxyanilino)methylidene]propanedioic acid?
The IUPAC name of 2-[(4-propoxyanilino)methylidene]propanedioic acid (CID 18784127) is 2-[(4-propoxyanilino)methylidene]propanedioic acid.
What is the SMILES notation for 2-[(4-propoxyanilino)methylidene]propanedioic acid?
The canonical SMILES for 2-[(4-propoxyanilino)methylidene]propanedioic acid is CCCOc1ccc(NC=C(C(=O)O)C(=O)O)cc1.
What is the InChIKey of 2-[(4-propoxyanilino)methylidene]propanedioic acid?
The InChIKey is AMJRRPKDLLGPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5/c1-2-7-19-10-5-3-9(4-6-10)14-8-11(12(15)16)13(17)18/h3-6,8,14H,2,7H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[(4-propoxyanilino)methylidene]propanedioic acid?
2-[(4-propoxyanilino)methylidene]propanedioic acid has a molecular weight of 265.27 g/mol, XLogP of 1.94, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-propoxyanilino)methylidene]propanedioic acid is sourced from PubChem (CID 18784127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).