ethyl 1-[(4-chlorophenyl)methyl]-6,7-dimethoxy-4-oxoquinoline-3-carboxylate

C21H20ClNO5 — CID 53324666

IUPACethyl 1-[(4-chlorophenyl)methyl]-6,7-dimethoxy-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc(Cl)cc2)c2cc(OC)c(OC)cc2c1=O
InChIInChI=1S/C21H20ClNO5/c1-4-28-21(25)16-12-23(11-13-5-7-14(22)8-6-13)17-10-19(27-3)18(26-2)9-15(17)20(16)24/h5-10,12H,4,11H2,1-3H3
InChIKeyBLTMBHPEZDHAHX-UHFFFAOYSA-N
MW401.85 g/mol
LogP3.90
Rot. Bonds6

About ethyl 1-[(4-chlorophenyl)methyl]-6,7-dimethoxy-4-oxoquinoline-3-carboxylate

ethyl 1-[(4-chlorophenyl)methyl]-6,7-dimethoxy-4-oxoquinoline-3-carboxylate (PubChem CID 53324666) has the molecular formula C21H20ClNO5 and a molecular weight of 401.85 g/mol. Its IUPAC name is ethyl 1-[(4-chlorophenyl)methyl]-6,7-dimethoxy-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4-chlorophenyl)methyl]-6,7-dimethoxy-4-oxoquinoline-3-carboxylate
PubChem CID53324666
Molecular FormulaC21H20ClNO5
Molecular Weight401.85 g/mol
Exact Mass401.10
IUPAC Nameethyl 1-[(4-chlorophenyl)methyl]-6,7-dimethoxy-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc(Cl)cc2)c2cc(OC)c(OC)cc2c1=O
InChIInChI=1S/C21H20ClNO5/c1-4-28-21(25)16-12-23(11-13-5-7-14(22)8-6-13)17-10-19(27-3)18(26-2)9-15(17)20(16)24/h5-10,12H,4,11H2,1-3H3
InChIKeyBLTMBHPEZDHAHX-UHFFFAOYSA-N
XLogP3.90
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.85
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4-chlorophenyl)methyl]-6,7-dimethoxy-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 1-[(4-chlorophenyl)methyl]-6,7-dimethoxy-4-oxoquinoline-3-carboxylate (CID 53324666) is ethyl 1-[(4-chlorophenyl)methyl]-6,7-dimethoxy-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-[(4-chlorophenyl)methyl]-6,7-dimethoxy-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 1-[(4-chlorophenyl)methyl]-6,7-dimethoxy-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(Cc2ccc(Cl)cc2)c2cc(OC)c(OC)cc2c1=O.
What is the InChIKey of ethyl 1-[(4-chlorophenyl)methyl]-6,7-dimethoxy-4-oxoquinoline-3-carboxylate?
The InChIKey is BLTMBHPEZDHAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO5/c1-4-28-21(25)16-12-23(11-13-5-7-14(22)8-6-13)17-10-19(27-3)18(26-2)9-15(17)20(16)24/h5-10,12H,4,11H2,1-3H3.
What are the key properties of ethyl 1-[(4-chlorophenyl)methyl]-6,7-dimethoxy-4-oxoquinoline-3-carboxylate?
ethyl 1-[(4-chlorophenyl)methyl]-6,7-dimethoxy-4-oxoquinoline-3-carboxylate has a molecular weight of 401.85 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4-chlorophenyl)methyl]-6,7-dimethoxy-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 53324666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).