(E)-3-[3-(4-methoxy-3-methylphenyl)-6-oxo-1H-pyridazin-5-yl]prop-2-enoic acid

C15H14N2O4 — CID 82446331

IUPAC(E)-3-[3-(4-methoxy-3-methylphenyl)-6-oxo-1H-pyridazin-5-yl]prop-2-enoic acid
SMILESCOc1ccc(-c2cc(/C=C/C(=O)O)c(=O)[nH]n2)cc1C
InChIInChI=1S/C15H14N2O4/c1-9-7-10(3-5-13(9)21-2)12-8-11(4-6-14(18)19)15(20)17-16-12/h3-8H,1-2H3,(H,17,20)(H,18,19)/b6-4+
InChIKeyCSYIHCILTGFVMC-GQCTYLIASA-N
MW286.29 g/mol
LogP1.85
Rot. Bonds4

About (E)-3-[3-(4-methoxy-3-methylphenyl)-6-oxo-1H-pyridazin-5-yl]prop-2-enoic acid

(E)-3-[3-(4-methoxy-3-methylphenyl)-6-oxo-1H-pyridazin-5-yl]prop-2-enoic acid (PubChem CID 82446331) has the molecular formula C15H14N2O4 and a molecular weight of 286.29 g/mol. Its IUPAC name is (E)-3-[3-(4-methoxy-3-methylphenyl)-6-oxo-1H-pyridazin-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(4-methoxy-3-methylphenyl)-6-oxo-1H-pyridazin-5-yl]prop-2-enoic acid
PubChem CID82446331
Molecular FormulaC15H14N2O4
Molecular Weight286.29 g/mol
Exact Mass286.10
IUPAC Name(E)-3-[3-(4-methoxy-3-methylphenyl)-6-oxo-1H-pyridazin-5-yl]prop-2-enoic acid
SMILESCOc1ccc(-c2cc(/C=C/C(=O)O)c(=O)[nH]n2)cc1C
InChIInChI=1S/C15H14N2O4/c1-9-7-10(3-5-13(9)21-2)12-8-11(4-6-14(18)19)15(20)17-16-12/h3-8H,1-2H3,(H,17,20)(H,18,19)/b6-4+
InChIKeyCSYIHCILTGFVMC-GQCTYLIASA-N
XLogP1.85
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-methoxy-3-methylphenyl)-5-(methylaminomethyl)-1H-pyridazin-6-one
CID 82446311
(E)-3-[6-oxo-3-(3-propoxyphenyl)-1H-pyridazin-5-yl]prop-2-enoic acid
CID 82445988
3-[3-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]-1-phenylprop-2-en-1-one
CID 123800370
3-(2,4-dimethoxy-5-methylphenyl)prop-2-enoic acid
CID 67628018
(E)-3-(4-methoxy-2,5-dimethylphenyl)prop-2-enoic acid
CID 6299093
3-amino-4-(4-methoxy-3-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 82086444
(E)-3-(2-methoxy-4-methylphenyl)(113C)prop-2-enoic acid
CID 42638699
(E)-3-[6-(4-methoxy-3-methylphenyl)-3-methylimidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid
CID 39196340
4-(4-methoxy-3-methylphenyl)-6-methyl-1H-pyrimidin-2-one
CID 116894741
5-(4-methoxy-3-methylphenyl)-3-(3,4,5-trimethoxyphenyl)-1H-pyrazole
CID 59301205
3-(3,4-dimethoxyphenyl)-5-(ethylaminomethyl)-1H-pyridazin-6-one
CID 82446251
3-(2-chlorophenyl)-N-[4-(4-methoxy-3-methylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4682996

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(4-methoxy-3-methylphenyl)-6-oxo-1H-pyridazin-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(4-methoxy-3-methylphenyl)-6-oxo-1H-pyridazin-5-yl]prop-2-enoic acid (CID 82446331) is (E)-3-[3-(4-methoxy-3-methylphenyl)-6-oxo-1H-pyridazin-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(4-methoxy-3-methylphenyl)-6-oxo-1H-pyridazin-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(4-methoxy-3-methylphenyl)-6-oxo-1H-pyridazin-5-yl]prop-2-enoic acid is COc1ccc(-c2cc(/C=C/C(=O)O)c(=O)[nH]n2)cc1C.
What is the InChIKey of (E)-3-[3-(4-methoxy-3-methylphenyl)-6-oxo-1H-pyridazin-5-yl]prop-2-enoic acid?
The InChIKey is CSYIHCILTGFVMC-GQCTYLIASA-N. The full InChI is InChI=1S/C15H14N2O4/c1-9-7-10(3-5-13(9)21-2)12-8-11(4-6-14(18)19)15(20)17-16-12/h3-8H,1-2H3,(H,17,20)(H,18,19)/b6-4+.
What are the key properties of (E)-3-[3-(4-methoxy-3-methylphenyl)-6-oxo-1H-pyridazin-5-yl]prop-2-enoic acid?
(E)-3-[3-(4-methoxy-3-methylphenyl)-6-oxo-1H-pyridazin-5-yl]prop-2-enoic acid has a molecular weight of 286.29 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(4-methoxy-3-methylphenyl)-6-oxo-1H-pyridazin-5-yl]prop-2-enoic acid is sourced from PubChem (CID 82446331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).