ethyl 3-benzyl-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate

C25H20ClNO3 — CID 59846219

IUPACethyl 3-benzyl-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate
SMILESCCOC(=O)c1c(Cc2ccccc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIInChI=1S/C25H20ClNO3/c1-2-30-25(29)23-21(15-17-9-5-3-6-10-17)24(28)20-14-13-18(26)16-22(20)27(23)19-11-7-4-8-12-19/h3-14,16H,2,15H2,1H3
InChIKeyFFRYYWWGNQPZFD-UHFFFAOYSA-N
MW417.89 g/mol
LogP5.41
Rot. Bonds5

About ethyl 3-benzyl-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate

ethyl 3-benzyl-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate (PubChem CID 59846219) has the molecular formula C25H20ClNO3 and a molecular weight of 417.89 g/mol. Its IUPAC name is ethyl 3-benzyl-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-benzyl-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate
PubChem CID59846219
Molecular FormulaC25H20ClNO3
Molecular Weight417.89 g/mol
Exact Mass417.11
IUPAC Nameethyl 3-benzyl-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate
SMILESCCOC(=O)c1c(Cc2ccccc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIInChI=1S/C25H20ClNO3/c1-2-30-25(29)23-21(15-17-9-5-3-6-10-17)24(28)20-14-13-18(26)16-22(20)27(23)19-11-7-4-8-12-19/h3-14,16H,2,15H2,1H3
InChIKeyFFRYYWWGNQPZFD-UHFFFAOYSA-N
XLogP5.41
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.89
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzyl-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate?
The IUPAC name of ethyl 3-benzyl-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate (CID 59846219) is ethyl 3-benzyl-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate.
What is the SMILES notation for ethyl 3-benzyl-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate?
The canonical SMILES for ethyl 3-benzyl-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate is CCOC(=O)c1c(Cc2ccccc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1.
What is the InChIKey of ethyl 3-benzyl-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate?
The InChIKey is FFRYYWWGNQPZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClNO3/c1-2-30-25(29)23-21(15-17-9-5-3-6-10-17)24(28)20-14-13-18(26)16-22(20)27(23)19-11-7-4-8-12-19/h3-14,16H,2,15H2,1H3.
What are the key properties of ethyl 3-benzyl-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate?
ethyl 3-benzyl-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate has a molecular weight of 417.89 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzyl-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate is sourced from PubChem (CID 59846219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).