methyl 1-[3-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-6-oxopyridine-3-carboxylate

C16H12ClNO4 — CID 3007389

IUPACmethyl 1-[3-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-6-oxopyridine-3-carboxylate
SMILESC=C(C(=O)c1ccc(Cl)cc1)n1cc(C(=O)OC)ccc1=O
InChIInChI=1S/C16H12ClNO4/c1-10(15(20)11-3-6-13(17)7-4-11)18-9-12(16(21)22-2)5-8-14(18)19/h3-9H,1H2,2H3
InChIKeyQREJWGATSUCBEL-UHFFFAOYSA-N
MW317.73 g/mol
LogP2.64
Rot. Bonds4

About methyl 1-[3-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-6-oxopyridine-3-carboxylate

methyl 1-[3-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-6-oxopyridine-3-carboxylate (PubChem CID 3007389) has the molecular formula C16H12ClNO4 and a molecular weight of 317.73 g/mol. Its IUPAC name is methyl 1-[3-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-6-oxopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-6-oxopyridine-3-carboxylate
PubChem CID3007389
Molecular FormulaC16H12ClNO4
Molecular Weight317.73 g/mol
Exact Mass317.05
IUPAC Namemethyl 1-[3-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-6-oxopyridine-3-carboxylate
SMILESC=C(C(=O)c1ccc(Cl)cc1)n1cc(C(=O)OC)ccc1=O
InChIInChI=1S/C16H12ClNO4/c1-10(15(20)11-3-6-13(17)7-4-11)18-9-12(16(21)22-2)5-8-14(18)19/h3-9H,1H2,2H3
InChIKeyQREJWGATSUCBEL-UHFFFAOYSA-N
XLogP2.64
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.73
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 methyl 1-[3-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-6-oxopyridine-3-carboxylate?
The IUPAC name of methyl 1-[3-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-6-oxopyridine-3-carboxylate (CID 3007389) is methyl 1-[3-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-6-oxopyridine-3-carboxylate.
What is the SMILES notation for methyl 1-[3-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-6-oxopyridine-3-carboxylate?
The canonical SMILES for methyl 1-[3-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-6-oxopyridine-3-carboxylate is C=C(C(=O)c1ccc(Cl)cc1)n1cc(C(=O)OC)ccc1=O.
What is the InChIKey of methyl 1-[3-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-6-oxopyridine-3-carboxylate?
The InChIKey is QREJWGATSUCBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO4/c1-10(15(20)11-3-6-13(17)7-4-11)18-9-12(16(21)22-2)5-8-14(18)19/h3-9H,1H2,2H3.
What are the key properties of methyl 1-[3-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-6-oxopyridine-3-carboxylate?
methyl 1-[3-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-6-oxopyridine-3-carboxylate has a molecular weight of 317.73 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]-6-oxopyridine-3-carboxylate is sourced from PubChem (CID 3007389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).