methyl 7-chloro-3-[[4-(ethylcarbamoyl)phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate

C27H23ClN2O4 — CID 59846277

IUPACmethyl 7-chloro-3-[[4-(ethylcarbamoyl)phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate
SMILESCCNC(=O)c1ccc(Cc2c(C(=O)OC)n(-c3ccccc3)c3cc(Cl)ccc3c2=O)cc1
InChIInChI=1S/C27H23ClN2O4/c1-3-29-26(32)18-11-9-17(10-12-18)15-22-24(27(33)34-2)30(20-7-5-4-6-8-20)23-16-19(28)13-14-21(23)25(22)31/h4-14,16H,3,15H2,1-2H3,(H,29,32)
InChIKeyCBSFDSPVUSGETR-UHFFFAOYSA-N
MW474.94 g/mol
LogP4.77
Rot. Bonds6

About methyl 7-chloro-3-[[4-(ethylcarbamoyl)phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate

methyl 7-chloro-3-[[4-(ethylcarbamoyl)phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate (PubChem CID 59846277) has the molecular formula C27H23ClN2O4 and a molecular weight of 474.94 g/mol. Its IUPAC name is methyl 7-chloro-3-[[4-(ethylcarbamoyl)phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-chloro-3-[[4-(ethylcarbamoyl)phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate
PubChem CID59846277
Molecular FormulaC27H23ClN2O4
Molecular Weight474.94 g/mol
Exact Mass474.13
IUPAC Namemethyl 7-chloro-3-[[4-(ethylcarbamoyl)phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate
SMILESCCNC(=O)c1ccc(Cc2c(C(=O)OC)n(-c3ccccc3)c3cc(Cl)ccc3c2=O)cc1
InChIInChI=1S/C27H23ClN2O4/c1-3-29-26(32)18-11-9-17(10-12-18)15-22-24(27(33)34-2)30(20-7-5-4-6-8-20)23-16-19(28)13-14-21(23)25(22)31/h4-14,16H,3,15H2,1-2H3,(H,29,32)
InChIKeyCBSFDSPVUSGETR-UHFFFAOYSA-N
XLogP4.77
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.94
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 7-chloro-3-[[4-(ethylcarbamoyl)phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate?
The IUPAC name of methyl 7-chloro-3-[[4-(ethylcarbamoyl)phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate (CID 59846277) is methyl 7-chloro-3-[[4-(ethylcarbamoyl)phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate.
What is the SMILES notation for methyl 7-chloro-3-[[4-(ethylcarbamoyl)phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate?
The canonical SMILES for methyl 7-chloro-3-[[4-(ethylcarbamoyl)phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate is CCNC(=O)c1ccc(Cc2c(C(=O)OC)n(-c3ccccc3)c3cc(Cl)ccc3c2=O)cc1.
What is the InChIKey of methyl 7-chloro-3-[[4-(ethylcarbamoyl)phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate?
The InChIKey is CBSFDSPVUSGETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN2O4/c1-3-29-26(32)18-11-9-17(10-12-18)15-22-24(27(33)34-2)30(20-7-5-4-6-8-20)23-16-19(28)13-14-21(23)25(22)31/h4-14,16H,3,15H2,1-2H3,(H,29,32).
What are the key properties of methyl 7-chloro-3-[[4-(ethylcarbamoyl)phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate?
methyl 7-chloro-3-[[4-(ethylcarbamoyl)phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate has a molecular weight of 474.94 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-chloro-3-[[4-(ethylcarbamoyl)phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate is sourced from PubChem (CID 59846277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).