methyl 6-chloro-5-[(E)-3-oxo-3-phenylprop-1-enyl]pyridine-2-carboxylate

C16H12ClNO3 — CID 86580035

IUPACmethyl 6-chloro-5-[(E)-3-oxo-3-phenylprop-1-enyl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(/C=C/C(=O)c2ccccc2)c(Cl)n1
InChIInChI=1S/C16H12ClNO3/c1-21-16(20)13-9-7-12(15(17)18-13)8-10-14(19)11-5-3-2-4-6-11/h2-10H,1H3/b10-8+
InChIKeyACCRRCZKDINBJT-CSKARUKUSA-N
MW301.73 g/mol
LogP3.42
Rot. Bonds4

About methyl 6-chloro-5-[(E)-3-oxo-3-phenylprop-1-enyl]pyridine-2-carboxylate

methyl 6-chloro-5-[(E)-3-oxo-3-phenylprop-1-enyl]pyridine-2-carboxylate (PubChem CID 86580035) has the molecular formula C16H12ClNO3 and a molecular weight of 301.73 g/mol. Its IUPAC name is methyl 6-chloro-5-[(E)-3-oxo-3-phenylprop-1-enyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-5-[(E)-3-oxo-3-phenylprop-1-enyl]pyridine-2-carboxylate
PubChem CID86580035
Molecular FormulaC16H12ClNO3
Molecular Weight301.73 g/mol
Exact Mass301.05
IUPAC Namemethyl 6-chloro-5-[(E)-3-oxo-3-phenylprop-1-enyl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(/C=C/C(=O)c2ccccc2)c(Cl)n1
InChIInChI=1S/C16H12ClNO3/c1-21-16(20)13-9-7-12(15(17)18-13)8-10-14(19)11-5-3-2-4-6-11/h2-10H,1H3/b10-8+
InChIKeyACCRRCZKDINBJT-CSKARUKUSA-N
XLogP3.42
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(2-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 25021886
(E)-3-(2-chloro-6-methoxyquinolin-3-yl)-1-naphthalen-2-ylprop-2-en-1-one
CID 45257570
methyl 6-bromo-5-[(Z)-2-bromoethenyl]pyridine-2-carboxylate
CID 135084161
(E)-3-(2-chloro-6,7-dimethoxyquinolin-3-yl)-1-(4-chlorophenyl)prop-2-en-1-one
CID 6476747
1-phenyl-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 54454091
methyl 2-[(E)-3-(2-chlorophenyl)-3-oxoprop-1-enyl]benzoate
CID 9026728
methyl 6-(3-oxo-3-phenylpropanoyl)pyridine-2-carboxylate
CID 91346041
3-(2-hydroxy-4-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 67082878
3-(5-hydroxy-2,3,4-trimethoxyphenyl)-1-phenylprop-2-en-1-one
CID 141120991
3-(3,4-dihydroxy-2-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 137379047
methyl 5-methyl-1-[2-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]triazole-4-carboxylate
CID 156633641
1,3-diphenylprop-2-en-1-one;ethane
CID 91274718

Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-5-[(E)-3-oxo-3-phenylprop-1-enyl]pyridine-2-carboxylate?
The IUPAC name of methyl 6-chloro-5-[(E)-3-oxo-3-phenylprop-1-enyl]pyridine-2-carboxylate (CID 86580035) is methyl 6-chloro-5-[(E)-3-oxo-3-phenylprop-1-enyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-chloro-5-[(E)-3-oxo-3-phenylprop-1-enyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-chloro-5-[(E)-3-oxo-3-phenylprop-1-enyl]pyridine-2-carboxylate is COC(=O)c1ccc(/C=C/C(=O)c2ccccc2)c(Cl)n1.
What is the InChIKey of methyl 6-chloro-5-[(E)-3-oxo-3-phenylprop-1-enyl]pyridine-2-carboxylate?
The InChIKey is ACCRRCZKDINBJT-CSKARUKUSA-N. The full InChI is InChI=1S/C16H12ClNO3/c1-21-16(20)13-9-7-12(15(17)18-13)8-10-14(19)11-5-3-2-4-6-11/h2-10H,1H3/b10-8+.
What are the key properties of methyl 6-chloro-5-[(E)-3-oxo-3-phenylprop-1-enyl]pyridine-2-carboxylate?
methyl 6-chloro-5-[(E)-3-oxo-3-phenylprop-1-enyl]pyridine-2-carboxylate has a molecular weight of 301.73 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-5-[(E)-3-oxo-3-phenylprop-1-enyl]pyridine-2-carboxylate is sourced from PubChem (CID 86580035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).