(E)-N-[1-[(2-chlorophenyl)methyl]-6-oxo-3-pyridinyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide

C24H20ClN3O4 — CID 98836602

IUPAC(E)-N-[1-[(2-chlorophenyl)methyl]-6-oxo-3-pyridinyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2ccc(=O)n(Cc3ccccc3Cl)c2)ccc1OCC#N
InChIInChI=1S/C24H20ClN3O4/c1-31-22-14-17(6-9-21(22)32-13-12-26)7-10-23(29)27-19-8-11-24(30)28(16-19)15-18-4-2-3-5-20(18)25/h2-11,14,16H,13,15H2,1H3,(H,27,29)/b10-7+
InChIKeyUUVQPKGDTNJXHO-JXMROGBWSA-N
MW449.89 g/mol
LogP4.11
Rot. Bonds8

About (E)-N-[1-[(2-chlorophenyl)methyl]-6-oxo-3-pyridinyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide

(E)-N-[1-[(2-chlorophenyl)methyl]-6-oxo-3-pyridinyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide (PubChem CID 98836602) has the molecular formula C24H20ClN3O4 and a molecular weight of 449.89 g/mol. Its IUPAC name is (E)-N-[1-[(2-chlorophenyl)methyl]-6-oxo-3-pyridinyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-[(2-chlorophenyl)methyl]-6-oxo-3-pyridinyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
PubChem CID98836602
Molecular FormulaC24H20ClN3O4
Molecular Weight449.89 g/mol
Exact Mass449.11
IUPAC Name(E)-N-[1-[(2-chlorophenyl)methyl]-6-oxo-3-pyridinyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2ccc(=O)n(Cc3ccccc3Cl)c2)ccc1OCC#N
InChIInChI=1S/C24H20ClN3O4/c1-31-22-14-17(6-9-21(22)32-13-12-26)7-10-23(29)27-19-8-11-24(30)28(16-19)15-18-4-2-3-5-20(18)25/h2-11,14,16H,13,15H2,1H3,(H,27,29)/b10-7+
InChIKeyUUVQPKGDTNJXHO-JXMROGBWSA-N
XLogP4.11
TPSA93.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.89
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-N-[1-[(2-chlorophenyl)methyl]-6-oxo-3-pyridinyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide with MolForge

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Related Compounds

3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(4-phenyldiazenylphenyl)prop-2-enamide
CID 84864497
3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-naphthalen-2-ylprop-2-enamide
CID 4851858
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(4-phenoxyphenyl)prop-2-enamide
CID 6213157
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(2,3-dichlorophenyl)prop-2-enamide
CID 26694298
N-(4-acetylphenyl)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
CID 4798363
3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(4-iodophenyl)prop-2-enamide
CID 4573214
3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 4831078
(E)-N-(2-bromophenyl)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
CID 26536920
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
CID 75125064
(E)-N-[4-(1,3-benzoxazol-2-yl)phenyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide
CID 24599431
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 7959290
1-[2-[4-[[(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoyl]amino]phenyl]ethyl]piperidine-4-carboxamide
CID 47092004

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-[(2-chlorophenyl)methyl]-6-oxo-3-pyridinyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide?
The IUPAC name of (E)-N-[1-[(2-chlorophenyl)methyl]-6-oxo-3-pyridinyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide (CID 98836602) is (E)-N-[1-[(2-chlorophenyl)methyl]-6-oxo-3-pyridinyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[1-[(2-chlorophenyl)methyl]-6-oxo-3-pyridinyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[1-[(2-chlorophenyl)methyl]-6-oxo-3-pyridinyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide is COc1cc(/C=C/C(=O)Nc2ccc(=O)n(Cc3ccccc3Cl)c2)ccc1OCC#N.
What is the InChIKey of (E)-N-[1-[(2-chlorophenyl)methyl]-6-oxo-3-pyridinyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide?
The InChIKey is UUVQPKGDTNJXHO-JXMROGBWSA-N. The full InChI is InChI=1S/C24H20ClN3O4/c1-31-22-14-17(6-9-21(22)32-13-12-26)7-10-23(29)27-19-8-11-24(30)28(16-19)15-18-4-2-3-5-20(18)25/h2-11,14,16H,13,15H2,1H3,(H,27,29)/b10-7+.
What are the key properties of (E)-N-[1-[(2-chlorophenyl)methyl]-6-oxo-3-pyridinyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide?
(E)-N-[1-[(2-chlorophenyl)methyl]-6-oxo-3-pyridinyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide has a molecular weight of 449.89 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-[(2-chlorophenyl)methyl]-6-oxo-3-pyridinyl]-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 98836602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).