2-[(2-fluoro-3,4-dimethoxyanilino)methylidene]propanedioic acid

C12H12FNO6 — CID 89488231

IUPAC2-[(2-fluoro-3,4-dimethoxyanilino)methylidene]propanedioic acid
SMILESCOc1ccc(NC=C(C(=O)O)C(=O)O)c(F)c1OC
InChIInChI=1S/C12H12FNO6/c1-19-8-4-3-7(9(13)10(8)20-2)14-5-6(11(15)16)12(17)18/h3-5,14H,1-2H3,(H,15,16)(H,17,18)
InChIKeyBDKTUSMJWMFNSS-UHFFFAOYSA-N
MW285.23 g/mol
LogP1.31
Rot. Bonds6

About 2-[(2-fluoro-3,4-dimethoxyanilino)methylidene]propanedioic acid

2-[(2-fluoro-3,4-dimethoxyanilino)methylidene]propanedioic acid (PubChem CID 89488231) has the molecular formula C12H12FNO6 and a molecular weight of 285.23 g/mol. Its IUPAC name is 2-[(2-fluoro-3,4-dimethoxyanilino)methylidene]propanedioic acid.

Molecular Properties

Compound Name2-[(2-fluoro-3,4-dimethoxyanilino)methylidene]propanedioic acid
PubChem CID89488231
Molecular FormulaC12H12FNO6
Molecular Weight285.23 g/mol
Exact Mass285.06
IUPAC Name2-[(2-fluoro-3,4-dimethoxyanilino)methylidene]propanedioic acid
SMILESCOc1ccc(NC=C(C(=O)O)C(=O)O)c(F)c1OC
InChIInChI=1S/C12H12FNO6/c1-19-8-4-3-7(9(13)10(8)20-2)14-5-6(11(15)16)12(17)18/h3-5,14H,1-2H3,(H,15,16)(H,17,18)
InChIKeyBDKTUSMJWMFNSS-UHFFFAOYSA-N
XLogP1.31
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.23
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(2-fluoro-3,4-dimethoxyphenyl)-2-oxoacetic acid
CID 117328183
N-(3-fluoro-2,4-dimethoxyphenyl)formamide
CID 168651681
2-[(4-methoxyanilino)methylidene]propanedioic acid
CID 18473105
2-fluoro-3,4-dimethoxybenzoyl chloride
CID 130787078
1,2-difluoro-3,4-dimethoxybenzene
CID 67100030
methyl 4-(2-fluoro-3,4-dimethoxyphenyl)butanoate
CID 58147667
2-fluoro-3,4-dimethoxybenzenethiol
CID 130971498
methyl 2-(3-fluoro-2,4-dimethoxyphenyl)-2-hydroxyacetate
CID 117361997
(E)-N-(2,4-difluorophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-enamide
CID 126413661
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(2,3,4-trifluoroanilino)prop-2-enamide
CID 108815253
(Z)-3-(4-fluorophenyl)-2-(2,3,4-trimethoxyphenyl)prop-2-enoic acid
CID 83955702
3-fluoro-1,2-dimethoxy-4-methylsulfanylbenzene
CID 130784452

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluoro-3,4-dimethoxyanilino)methylidene]propanedioic acid?
The IUPAC name of 2-[(2-fluoro-3,4-dimethoxyanilino)methylidene]propanedioic acid (CID 89488231) is 2-[(2-fluoro-3,4-dimethoxyanilino)methylidene]propanedioic acid.
What is the SMILES notation for 2-[(2-fluoro-3,4-dimethoxyanilino)methylidene]propanedioic acid?
The canonical SMILES for 2-[(2-fluoro-3,4-dimethoxyanilino)methylidene]propanedioic acid is COc1ccc(NC=C(C(=O)O)C(=O)O)c(F)c1OC.
What is the InChIKey of 2-[(2-fluoro-3,4-dimethoxyanilino)methylidene]propanedioic acid?
The InChIKey is BDKTUSMJWMFNSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO6/c1-19-8-4-3-7(9(13)10(8)20-2)14-5-6(11(15)16)12(17)18/h3-5,14H,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-[(2-fluoro-3,4-dimethoxyanilino)methylidene]propanedioic acid?
2-[(2-fluoro-3,4-dimethoxyanilino)methylidene]propanedioic acid has a molecular weight of 285.23 g/mol, XLogP of 1.31, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluoro-3,4-dimethoxyanilino)methylidene]propanedioic acid is sourced from PubChem (CID 89488231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).