(4-chlorophenyl)methyl 1-benzyl-6,7-dimethoxy-4-oxoquinoline-3-carboxylate

C26H22ClNO5 — CID 53323352

IUPAC(4-chlorophenyl)methyl 1-benzyl-6,7-dimethoxy-4-oxoquinoline-3-carboxylate
SMILESCOc1cc2c(=O)c(C(=O)OCc3ccc(Cl)cc3)cn(Cc3ccccc3)c2cc1OC
InChIInChI=1S/C26H22ClNO5/c1-31-23-12-20-22(13-24(23)32-2)28(14-17-6-4-3-5-7-17)15-21(25(20)29)26(30)33-16-18-8-10-19(27)11-9-18/h3-13,15H,14,16H2,1-2H3
InChIKeyQXSTUOSTCGXPNX-UHFFFAOYSA-N
MW463.92 g/mol
LogP5.08
Rot. Bonds7

About (4-chlorophenyl)methyl 1-benzyl-6,7-dimethoxy-4-oxoquinoline-3-carboxylate

(4-chlorophenyl)methyl 1-benzyl-6,7-dimethoxy-4-oxoquinoline-3-carboxylate (PubChem CID 53323352) has the molecular formula C26H22ClNO5 and a molecular weight of 463.92 g/mol. Its IUPAC name is (4-chlorophenyl)methyl 1-benzyl-6,7-dimethoxy-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl 1-benzyl-6,7-dimethoxy-4-oxoquinoline-3-carboxylate
PubChem CID53323352
Molecular FormulaC26H22ClNO5
Molecular Weight463.92 g/mol
Exact Mass463.12
IUPAC Name(4-chlorophenyl)methyl 1-benzyl-6,7-dimethoxy-4-oxoquinoline-3-carboxylate
SMILESCOc1cc2c(=O)c(C(=O)OCc3ccc(Cl)cc3)cn(Cc3ccccc3)c2cc1OC
InChIInChI=1S/C26H22ClNO5/c1-31-23-12-20-22(13-24(23)32-2)28(14-17-6-4-3-5-7-17)15-21(25(20)29)26(30)33-16-18-8-10-19(27)11-9-18/h3-13,15H,14,16H2,1-2H3
InChIKeyQXSTUOSTCGXPNX-UHFFFAOYSA-N
XLogP5.08
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.92
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl 1-benzyl-6,7-dimethoxy-4-oxoquinoline-3-carboxylate?
The IUPAC name of (4-chlorophenyl)methyl 1-benzyl-6,7-dimethoxy-4-oxoquinoline-3-carboxylate (CID 53323352) is (4-chlorophenyl)methyl 1-benzyl-6,7-dimethoxy-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for (4-chlorophenyl)methyl 1-benzyl-6,7-dimethoxy-4-oxoquinoline-3-carboxylate?
The canonical SMILES for (4-chlorophenyl)methyl 1-benzyl-6,7-dimethoxy-4-oxoquinoline-3-carboxylate is COc1cc2c(=O)c(C(=O)OCc3ccc(Cl)cc3)cn(Cc3ccccc3)c2cc1OC.
What is the InChIKey of (4-chlorophenyl)methyl 1-benzyl-6,7-dimethoxy-4-oxoquinoline-3-carboxylate?
The InChIKey is QXSTUOSTCGXPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClNO5/c1-31-23-12-20-22(13-24(23)32-2)28(14-17-6-4-3-5-7-17)15-21(25(20)29)26(30)33-16-18-8-10-19(27)11-9-18/h3-13,15H,14,16H2,1-2H3.
What are the key properties of (4-chlorophenyl)methyl 1-benzyl-6,7-dimethoxy-4-oxoquinoline-3-carboxylate?
(4-chlorophenyl)methyl 1-benzyl-6,7-dimethoxy-4-oxoquinoline-3-carboxylate has a molecular weight of 463.92 g/mol, XLogP of 5.08, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl 1-benzyl-6,7-dimethoxy-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 53323352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).