methyl 1-(4-chlorophenyl)-6-oxo-4-phenyl-5-prop-2-enylpyridine-3-carboxylate

C22H18ClNO3 — CID 101254877

IUPACmethyl 1-(4-chlorophenyl)-6-oxo-4-phenyl-5-prop-2-enylpyridine-3-carboxylate
SMILESC=CCc1c(-c2ccccc2)c(C(=O)OC)cn(-c2ccc(Cl)cc2)c1=O
InChIInChI=1S/C22H18ClNO3/c1-3-7-18-20(15-8-5-4-6-9-15)19(22(26)27-2)14-24(21(18)25)17-12-10-16(23)11-13-17/h3-6,8-14H,1,7H2,2H3
InChIKeyPPULEGGMLQTHDV-UHFFFAOYSA-N
MW379.84 g/mol
LogP4.67
Rot. Bonds5

About methyl 1-(4-chlorophenyl)-6-oxo-4-phenyl-5-prop-2-enylpyridine-3-carboxylate

methyl 1-(4-chlorophenyl)-6-oxo-4-phenyl-5-prop-2-enylpyridine-3-carboxylate (PubChem CID 101254877) has the molecular formula C22H18ClNO3 and a molecular weight of 379.84 g/mol. Its IUPAC name is methyl 1-(4-chlorophenyl)-6-oxo-4-phenyl-5-prop-2-enylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-chlorophenyl)-6-oxo-4-phenyl-5-prop-2-enylpyridine-3-carboxylate
PubChem CID101254877
Molecular FormulaC22H18ClNO3
Molecular Weight379.84 g/mol
Exact Mass379.10
IUPAC Namemethyl 1-(4-chlorophenyl)-6-oxo-4-phenyl-5-prop-2-enylpyridine-3-carboxylate
SMILESC=CCc1c(-c2ccccc2)c(C(=O)OC)cn(-c2ccc(Cl)cc2)c1=O
InChIInChI=1S/C22H18ClNO3/c1-3-7-18-20(15-8-5-4-6-9-15)19(22(26)27-2)14-24(21(18)25)17-12-10-16(23)11-13-17/h3-6,8-14H,1,7H2,2H3
InChIKeyPPULEGGMLQTHDV-UHFFFAOYSA-N
XLogP4.67
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.84
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-chlorophenyl)-6-oxo-4-phenyl-5-prop-2-enylpyridine-3-carboxylate?
The IUPAC name of methyl 1-(4-chlorophenyl)-6-oxo-4-phenyl-5-prop-2-enylpyridine-3-carboxylate (CID 101254877) is methyl 1-(4-chlorophenyl)-6-oxo-4-phenyl-5-prop-2-enylpyridine-3-carboxylate.
What is the SMILES notation for methyl 1-(4-chlorophenyl)-6-oxo-4-phenyl-5-prop-2-enylpyridine-3-carboxylate?
The canonical SMILES for methyl 1-(4-chlorophenyl)-6-oxo-4-phenyl-5-prop-2-enylpyridine-3-carboxylate is C=CCc1c(-c2ccccc2)c(C(=O)OC)cn(-c2ccc(Cl)cc2)c1=O.
What is the InChIKey of methyl 1-(4-chlorophenyl)-6-oxo-4-phenyl-5-prop-2-enylpyridine-3-carboxylate?
The InChIKey is PPULEGGMLQTHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClNO3/c1-3-7-18-20(15-8-5-4-6-9-15)19(22(26)27-2)14-24(21(18)25)17-12-10-16(23)11-13-17/h3-6,8-14H,1,7H2,2H3.
What are the key properties of methyl 1-(4-chlorophenyl)-6-oxo-4-phenyl-5-prop-2-enylpyridine-3-carboxylate?
methyl 1-(4-chlorophenyl)-6-oxo-4-phenyl-5-prop-2-enylpyridine-3-carboxylate has a molecular weight of 379.84 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-chlorophenyl)-6-oxo-4-phenyl-5-prop-2-enylpyridine-3-carboxylate is sourced from PubChem (CID 101254877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).