3-[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]-4-hydroxy-6-methyl-1H-pyridin-2-one

C16H14ClNO3 — CID 136500880

IUPAC3-[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]-4-hydroxy-6-methyl-1H-pyridin-2-one
SMILESCc1cc(O)c(C(=O)/C=C/c2ccc(C)c(Cl)c2)c(=O)[nH]1
InChIInChI=1S/C16H14ClNO3/c1-9-3-4-11(8-12(9)17)5-6-13(19)15-14(20)7-10(2)18-16(15)21/h3-8H,1-2H3,(H2,18,20,21)/b6-5+
InChIKeyDPHJFEWPRJJFDA-AATRIKPKSA-N
MW303.75 g/mol
LogP3.25
Rot. Bonds3

About 3-[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]-4-hydroxy-6-methyl-1H-pyridin-2-one

3-[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]-4-hydroxy-6-methyl-1H-pyridin-2-one (PubChem CID 136500880) has the molecular formula C16H14ClNO3 and a molecular weight of 303.75 g/mol. Its IUPAC name is 3-[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]-4-hydroxy-6-methyl-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]-4-hydroxy-6-methyl-1H-pyridin-2-one
PubChem CID136500880
Molecular FormulaC16H14ClNO3
Molecular Weight303.75 g/mol
Exact Mass303.07
IUPAC Name3-[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]-4-hydroxy-6-methyl-1H-pyridin-2-one
SMILESCc1cc(O)c(C(=O)/C=C/c2ccc(C)c(Cl)c2)c(=O)[nH]1
InChIInChI=1S/C16H14ClNO3/c1-9-3-4-11(8-12(9)17)5-6-13(19)15-14(20)7-10(2)18-16(15)21/h3-8H,1-2H3,(H2,18,20,21)/b6-5+
InChIKeyDPHJFEWPRJJFDA-AATRIKPKSA-N
XLogP3.25
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]-4-hydroxy-6-methyl-1H-pyridin-2-one?
The IUPAC name of 3-[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]-4-hydroxy-6-methyl-1H-pyridin-2-one (CID 136500880) is 3-[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]-4-hydroxy-6-methyl-1H-pyridin-2-one.
What is the SMILES notation for 3-[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]-4-hydroxy-6-methyl-1H-pyridin-2-one?
The canonical SMILES for 3-[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]-4-hydroxy-6-methyl-1H-pyridin-2-one is Cc1cc(O)c(C(=O)/C=C/c2ccc(C)c(Cl)c2)c(=O)[nH]1.
What is the InChIKey of 3-[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]-4-hydroxy-6-methyl-1H-pyridin-2-one?
The InChIKey is DPHJFEWPRJJFDA-AATRIKPKSA-N. The full InChI is InChI=1S/C16H14ClNO3/c1-9-3-4-11(8-12(9)17)5-6-13(19)15-14(20)7-10(2)18-16(15)21/h3-8H,1-2H3,(H2,18,20,21)/b6-5+.
What are the key properties of 3-[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]-4-hydroxy-6-methyl-1H-pyridin-2-one?
3-[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]-4-hydroxy-6-methyl-1H-pyridin-2-one has a molecular weight of 303.75 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]-4-hydroxy-6-methyl-1H-pyridin-2-one is sourced from PubChem (CID 136500880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).