2-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methoxyanilino]methylidene]propanedioic acid

C16H16N2O6 — CID 70661965

IUPAC2-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methoxyanilino]methylidene]propanedioic acid
SMILESCOc1ccc(NC=C(C(=O)O)C(=O)O)cc1-c1c(C)noc1C
InChIInChI=1S/C16H16N2O6/c1-8-14(9(2)24-18-8)11-6-10(4-5-13(11)23-3)17-7-12(15(19)20)16(21)22/h4-7,17H,1-3H3,(H,19,20)(H,21,22)
InChIKeyAHAZQVSWRZDPKU-UHFFFAOYSA-N
MW332.31 g/mol
LogP2.43
Rot. Bonds6

About 2-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methoxyanilino]methylidene]propanedioic acid

2-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methoxyanilino]methylidene]propanedioic acid (PubChem CID 70661965) has the molecular formula C16H16N2O6 and a molecular weight of 332.31 g/mol. Its IUPAC name is 2-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methoxyanilino]methylidene]propanedioic acid.

Molecular Properties

Compound Name2-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methoxyanilino]methylidene]propanedioic acid
PubChem CID70661965
Molecular FormulaC16H16N2O6
Molecular Weight332.31 g/mol
Exact Mass332.10
IUPAC Name2-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methoxyanilino]methylidene]propanedioic acid
SMILESCOc1ccc(NC=C(C(=O)O)C(=O)O)cc1-c1c(C)noc1C
InChIInChI=1S/C16H16N2O6/c1-8-14(9(2)24-18-8)11-6-10(4-5-13(11)23-3)17-7-12(15(19)20)16(21)22/h4-7,17H,1-3H3,(H,19,20)(H,21,22)
InChIKeyAHAZQVSWRZDPKU-UHFFFAOYSA-N
XLogP2.43
TPSA121.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methoxyanilino]methylidene]propanedioic acid?
The IUPAC name of 2-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methoxyanilino]methylidene]propanedioic acid (CID 70661965) is 2-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methoxyanilino]methylidene]propanedioic acid.
What is the SMILES notation for 2-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methoxyanilino]methylidene]propanedioic acid?
The canonical SMILES for 2-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methoxyanilino]methylidene]propanedioic acid is COc1ccc(NC=C(C(=O)O)C(=O)O)cc1-c1c(C)noc1C.
What is the InChIKey of 2-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methoxyanilino]methylidene]propanedioic acid?
The InChIKey is AHAZQVSWRZDPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O6/c1-8-14(9(2)24-18-8)11-6-10(4-5-13(11)23-3)17-7-12(15(19)20)16(21)22/h4-7,17H,1-3H3,(H,19,20)(H,21,22).
What are the key properties of 2-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methoxyanilino]methylidene]propanedioic acid?
2-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methoxyanilino]methylidene]propanedioic acid has a molecular weight of 332.31 g/mol, XLogP of 2.43, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methoxyanilino]methylidene]propanedioic acid is sourced from PubChem (CID 70661965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).