carbanide;3-(4-chloro-2-methylphenyl)-4-hydroxy-5-methyl-6-pyridin-2-ylpyran-2-one;2-(4-chloro-2-methylphenyl)-3-oxoprop-2-enoyl chloride;1-pyridin-2-ylpropan-1-one

C37H32Cl3N2O6- — CID 158846585

IUPACcarbanide;3-(4-chloro-2-methylphenyl)-4-hydroxy-5-methyl-6-pyridin-2-ylpyran-2-one;2-(4-chloro-2-methylphenyl)-3-oxoprop-2-enoyl chloride;1-pyridin-2-ylpropan-1-one
SMILESCCC(=O)c1ccccn1.Cc1cc(Cl)ccc1-c1c(O)c(C)c(-c2ccccn2)oc1=O.Cc1cc(Cl)ccc1C(=C=O)C(=O)Cl.[CH3-]
InChIInChI=1S/C18H14ClNO3.C10H6Cl2O2.C8H9NO.CH3/c1-10-9-12(19)6-7-13(10)15-16(21)11(2)17(23-18(15)22)14-5-3-4-8-20-14;1-6-4-7(11)2-3-8(6)9(5-13)10(12)14;1-2-8(10)7-5-3-4-6-9-7;/h3-9,21H,1-2H3;2-4H,1H3;3-6H,2H2,1H3;1H3/q;;;-1
InChIKeyIYXIBGTZYQLSRI-UHFFFAOYSA-N
MW707.03 g/mol
LogP9.10
Rot. Bonds6

About carbanide;3-(4-chloro-2-methylphenyl)-4-hydroxy-5-methyl-6-pyridin-2-ylpyran-2-one;2-(4-chloro-2-methylphenyl)-3-oxoprop-2-enoyl chloride;1-pyridin-2-ylpropan-1-one

carbanide;3-(4-chloro-2-methylphenyl)-4-hydroxy-5-methyl-6-pyridin-2-ylpyran-2-one;2-(4-chloro-2-methylphenyl)-3-oxoprop-2-enoyl chloride;1-pyridin-2-ylpropan-1-one (PubChem CID 158846585) has the molecular formula C37H32Cl3N2O6- and a molecular weight of 707.03 g/mol. Its IUPAC name is carbanide;3-(4-chloro-2-methylphenyl)-4-hydroxy-5-methyl-6-pyridin-2-ylpyran-2-one;2-(4-chloro-2-methylphenyl)-3-oxoprop-2-enoyl chloride;1-pyridin-2-ylpropan-1-one.

Molecular Properties

Compound Namecarbanide;3-(4-chloro-2-methylphenyl)-4-hydroxy-5-methyl-6-pyridin-2-ylpyran-2-one;2-(4-chloro-2-methylphenyl)-3-oxoprop-2-enoyl chloride;1-pyridin-2-ylpropan-1-one
PubChem CID158846585
Molecular FormulaC37H32Cl3N2O6-
Molecular Weight707.03 g/mol
Exact Mass705.13
IUPAC Namecarbanide;3-(4-chloro-2-methylphenyl)-4-hydroxy-5-methyl-6-pyridin-2-ylpyran-2-one;2-(4-chloro-2-methylphenyl)-3-oxoprop-2-enoyl chloride;1-pyridin-2-ylpropan-1-one
SMILESCCC(=O)c1ccccn1.Cc1cc(Cl)ccc1-c1c(O)c(C)c(-c2ccccn2)oc1=O.Cc1cc(Cl)ccc1C(=C=O)C(=O)Cl.[CH3-]
InChIInChI=1S/C18H14ClNO3.C10H6Cl2O2.C8H9NO.CH3/c1-10-9-12(19)6-7-13(10)15-16(21)11(2)17(23-18(15)22)14-5-3-4-8-20-14;1-6-4-7(11)2-3-8(6)9(5-13)10(12)14;1-2-8(10)7-5-3-4-6-9-7;/h3-9,21H,1-2H3;2-4H,1H3;3-6H,2H2,1H3;1H3/q;;;-1
InChIKeyIYXIBGTZYQLSRI-UHFFFAOYSA-N
XLogP9.10
TPSA127.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.03
LogP ≤ 59.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-[[(2S,3S)-3-[(3,5-dichlorophenyl)methoxy]-2-phenylpiperidin-1-yl]methyl]pyridine-2-carboxylic acid
CID 164612627
3-(6-Chloro-2,3-dimethylphenyl)-4-hydroxy-5-methyl-6-pyridin-2-ylpyran-2-one;3-(6-chloro-2,3-dimethylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-6-pyridin-2-ylpyran-2-one;dimethyl-sulfanylidene-(2,2,2-trifluoroethoxy)-lambda5-phosphane
CID 54737816
2-[4-[3-Chloro-4-[3-[5-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]pyridine-2-carbonyl]oxy-4,4,4-trifluoro-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]phenyl]acetic acid
CID 91085031
4-Chloro-5-(4,4-difluorocyclohexyl)pyridine-2-carboxylic acid;methyl 4-chloro-5-(4,4-difluorocyclohexyl)pyridine-2-carboxylate
CID 156566008
3-(2-Chloro-4,5-dimethylphenyl)-4-hydroxy-5-methyl-6-pyridin-2-ylpyran-2-one;3-(2-chloro-4,5-dimethylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-6-pyridin-2-ylpyran-2-one;chloro-methyl-sulfanylidene-(2,2,2-trifluoroethoxy)-lambda5-phosphane
CID 157334858
3-(2-Chloro-4,5-dimethylphenyl)-4-hydroxy-5-methyl-6-pyridin-2-ylpyran-2-one;3-(2-chloro-4,5-dimethylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-6-pyridin-2-ylpyran-2-one;chloro-methyl-sulfanylidene-(2,2,2-trifluoroethoxy)-lambda5-phosphane;methane
CID 157801001
3-(6-Chloro-2,3-dimethylphenyl)-4-hydroxy-5-methyl-6-pyridin-2-ylpyran-2-one;3-(6-chloro-2,3-dimethylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-6-pyridin-2-ylpyran-2-one;chloro-methyl-sulfanylidene-(2,2,2-trifluoroethoxy)-lambda5-phosphane
CID 159903400
3-(6-Chloro-2,3-dimethylphenyl)-4-hydroxy-5-methyl-6-pyridin-2-ylpyran-2-one;3-(6-chloro-2,3-dimethylphenyl)-5-methyl-4-[methyl(2,2,2-trifluoroethoxy)phosphinothioyl]oxy-6-pyridin-2-ylpyran-2-one;chloro-methyl-sulfanylidene-(2,2,2-trifluoroethoxy)-lambda5-phosphane;methane
CID 160699739
methyl 5-chloro-2-[(E)-3-[2-[4-(2-morpholin-4-ylethyl)benzoyl]pyrrol-1-yl]prop-1-enyl]benzoate
CID 17853333
5-[Tris(4-chlorophenyl)methyl]pyridine-2-carboxylic acid
CID 21333303
bis[2-(6-chloro-1-hydroxy-2H-naphthalen-1-yl)-4-pyridinyl]methanone
CID 21535763
methyl 5-chloro-2-[(E)-3-[2-(4-morpholin-4-ylbenzoyl)pyrrol-1-yl]prop-1-enyl]benzoate
CID 23510356

Frequently Asked Questions

What is the IUPAC name of carbanide;3-(4-chloro-2-methylphenyl)-4-hydroxy-5-methyl-6-pyridin-2-ylpyran-2-one;2-(4-chloro-2-methylphenyl)-3-oxoprop-2-enoyl chloride;1-pyridin-2-ylpropan-1-one?
The IUPAC name of carbanide;3-(4-chloro-2-methylphenyl)-4-hydroxy-5-methyl-6-pyridin-2-ylpyran-2-one;2-(4-chloro-2-methylphenyl)-3-oxoprop-2-enoyl chloride;1-pyridin-2-ylpropan-1-one (CID 158846585) is carbanide;3-(4-chloro-2-methylphenyl)-4-hydroxy-5-methyl-6-pyridin-2-ylpyran-2-one;2-(4-chloro-2-methylphenyl)-3-oxoprop-2-enoyl chloride;1-pyridin-2-ylpropan-1-one.
What is the SMILES notation for carbanide;3-(4-chloro-2-methylphenyl)-4-hydroxy-5-methyl-6-pyridin-2-ylpyran-2-one;2-(4-chloro-2-methylphenyl)-3-oxoprop-2-enoyl chloride;1-pyridin-2-ylpropan-1-one?
The canonical SMILES for carbanide;3-(4-chloro-2-methylphenyl)-4-hydroxy-5-methyl-6-pyridin-2-ylpyran-2-one;2-(4-chloro-2-methylphenyl)-3-oxoprop-2-enoyl chloride;1-pyridin-2-ylpropan-1-one is CCC(=O)c1ccccn1.Cc1cc(Cl)ccc1-c1c(O)c(C)c(-c2ccccn2)oc1=O.Cc1cc(Cl)ccc1C(=C=O)C(=O)Cl.[CH3-].
What is the InChIKey of carbanide;3-(4-chloro-2-methylphenyl)-4-hydroxy-5-methyl-6-pyridin-2-ylpyran-2-one;2-(4-chloro-2-methylphenyl)-3-oxoprop-2-enoyl chloride;1-pyridin-2-ylpropan-1-one?
The InChIKey is IYXIBGTZYQLSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClNO3.C10H6Cl2O2.C8H9NO.CH3/c1-10-9-12(19)6-7-13(10)15-16(21)11(2)17(23-18(15)22)14-5-3-4-8-20-14;1-6-4-7(11)2-3-8(6)9(5-13)10(12)14;1-2-8(10)7-5-3-4-6-9-7;/h3-9,21H,1-2H3;2-4H,1H3;3-6H,2H2,1H3;1H3/q;;;-1.
What are the key properties of carbanide;3-(4-chloro-2-methylphenyl)-4-hydroxy-5-methyl-6-pyridin-2-ylpyran-2-one;2-(4-chloro-2-methylphenyl)-3-oxoprop-2-enoyl chloride;1-pyridin-2-ylpropan-1-one?
carbanide;3-(4-chloro-2-methylphenyl)-4-hydroxy-5-methyl-6-pyridin-2-ylpyran-2-one;2-(4-chloro-2-methylphenyl)-3-oxoprop-2-enoyl chloride;1-pyridin-2-ylpropan-1-one has a molecular weight of 707.03 g/mol, XLogP of 9.10, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;3-(4-chloro-2-methylphenyl)-4-hydroxy-5-methyl-6-pyridin-2-ylpyran-2-one;2-(4-chloro-2-methylphenyl)-3-oxoprop-2-enoyl chloride;1-pyridin-2-ylpropan-1-one is sourced from PubChem (CID 158846585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).