(E)-3-(4-hydroxy-3,5-dimethylphenyl)-N-(3-methoxyphenyl)-2-(pyridine-3-carbonyl)prop-2-enamide

C24H22N2O4 — CID 9042004

IUPAC(E)-3-(4-hydroxy-3,5-dimethylphenyl)-N-(3-methoxyphenyl)-2-(pyridine-3-carbonyl)prop-2-enamide
SMILESCOc1cccc(NC(=O)/C(=C/c2cc(C)c(O)c(C)c2)C(=O)c2cccnc2)c1
InChIInChI=1S/C24H22N2O4/c1-15-10-17(11-16(2)22(15)27)12-21(23(28)18-6-5-9-25-14-18)24(29)26-19-7-4-8-20(13-19)30-3/h4-14,27H,1-3H3,(H,26,29)/b21-12+
InChIKeyLSNRRECKNSHUSL-CIAFOILYSA-N
MW402.45 g/mol
LogP4.32
Rot. Bonds6

About (E)-3-(4-hydroxy-3,5-dimethylphenyl)-N-(3-methoxyphenyl)-2-(pyridine-3-carbonyl)prop-2-enamide

(E)-3-(4-hydroxy-3,5-dimethylphenyl)-N-(3-methoxyphenyl)-2-(pyridine-3-carbonyl)prop-2-enamide (PubChem CID 9042004) has the molecular formula C24H22N2O4 and a molecular weight of 402.45 g/mol. Its IUPAC name is (E)-3-(4-hydroxy-3,5-dimethylphenyl)-N-(3-methoxyphenyl)-2-(pyridine-3-carbonyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-hydroxy-3,5-dimethylphenyl)-N-(3-methoxyphenyl)-2-(pyridine-3-carbonyl)prop-2-enamide
PubChem CID9042004
Molecular FormulaC24H22N2O4
Molecular Weight402.45 g/mol
Exact Mass402.16
IUPAC Name(E)-3-(4-hydroxy-3,5-dimethylphenyl)-N-(3-methoxyphenyl)-2-(pyridine-3-carbonyl)prop-2-enamide
SMILESCOc1cccc(NC(=O)/C(=C/c2cc(C)c(O)c(C)c2)C(=O)c2cccnc2)c1
InChIInChI=1S/C24H22N2O4/c1-15-10-17(11-16(2)22(15)27)12-21(23(28)18-6-5-9-25-14-18)24(29)26-19-7-4-8-20(13-19)30-3/h4-14,27H,1-3H3,(H,26,29)/b21-12+
InChIKeyLSNRRECKNSHUSL-CIAFOILYSA-N
XLogP4.32
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 54.32
H-Bond Donors ≤ 52
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

(E)-2-benzoyl-3-(3-hydroxy-4-methoxyphenyl)-N-(3-methoxyphenyl)prop-2-enamide
CID 9448911
N-[4-(3-methoxyanilino)phenyl]pyridine-3-carboxamide
CID 112987448
2-[(2-chloro-3-pyridinyl)methylidene]-N'-(3-methoxyphenyl)-N-phenylpropanediamide
CID 91969864
(E)-3-(3-methoxyphenyl)-2-phenyl-N-pyridin-4-ylprop-2-enamide
CID 39953949
N-(3-methoxyphenyl)prop-2-enamide
CID 4069606
2-(3-methoxyphenyl)-N-(3-methylphenyl)-2-oxoacetamide
CID 82123593
1-(3-methoxyphenyl)-3-pyridin-3-ylpropane-1,3-dione
CID 43321352
N-[5-(3-methoxyanilino)-2-pyridinyl]pyridine-3-carboxamide
CID 113034083
4-N-(3-methoxyphenyl)-1-N-(pyridin-3-ylmethyl)benzene-1,4-dicarboxamide
CID 109047690
N-[[3-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]phenyl]methyl]pyridine-3-carboxamide
CID 108926513
2-acetamido-N-(3-methoxyphenyl)-3-(2-methylphenyl)prop-2-enamide
CID 4929290
N-(3-methoxyphenyl)-2-(pyridin-3-ylmethylamino)pyrimidine-5-carboxamide
CID 109259037

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-hydroxy-3,5-dimethylphenyl)-N-(3-methoxyphenyl)-2-(pyridine-3-carbonyl)prop-2-enamide?
The IUPAC name of (E)-3-(4-hydroxy-3,5-dimethylphenyl)-N-(3-methoxyphenyl)-2-(pyridine-3-carbonyl)prop-2-enamide (CID 9042004) is (E)-3-(4-hydroxy-3,5-dimethylphenyl)-N-(3-methoxyphenyl)-2-(pyridine-3-carbonyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-hydroxy-3,5-dimethylphenyl)-N-(3-methoxyphenyl)-2-(pyridine-3-carbonyl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-hydroxy-3,5-dimethylphenyl)-N-(3-methoxyphenyl)-2-(pyridine-3-carbonyl)prop-2-enamide is COc1cccc(NC(=O)/C(=C/c2cc(C)c(O)c(C)c2)C(=O)c2cccnc2)c1.
What is the InChIKey of (E)-3-(4-hydroxy-3,5-dimethylphenyl)-N-(3-methoxyphenyl)-2-(pyridine-3-carbonyl)prop-2-enamide?
The InChIKey is LSNRRECKNSHUSL-CIAFOILYSA-N. The full InChI is InChI=1S/C24H22N2O4/c1-15-10-17(11-16(2)22(15)27)12-21(23(28)18-6-5-9-25-14-18)24(29)26-19-7-4-8-20(13-19)30-3/h4-14,27H,1-3H3,(H,26,29)/b21-12+.
What are the key properties of (E)-3-(4-hydroxy-3,5-dimethylphenyl)-N-(3-methoxyphenyl)-2-(pyridine-3-carbonyl)prop-2-enamide?
(E)-3-(4-hydroxy-3,5-dimethylphenyl)-N-(3-methoxyphenyl)-2-(pyridine-3-carbonyl)prop-2-enamide has a molecular weight of 402.45 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-hydroxy-3,5-dimethylphenyl)-N-(3-methoxyphenyl)-2-(pyridine-3-carbonyl)prop-2-enamide is sourced from PubChem (CID 9042004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).