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

C27H23ClN2O5 — CID 25104303

IUPACmethyl 7-chloro-3-[[4-(2-hydroxyethylcarbamoyl)phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate
SMILESCOC(=O)c1c(Cc2ccc(C(=O)NCCO)cc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIInChI=1S/C27H23ClN2O5/c1-35-27(34)24-22(15-17-7-9-18(10-8-17)26(33)29-13-14-31)25(32)21-12-11-19(28)16-23(21)30(24)20-5-3-2-4-6-20/h2-12,16,31H,13-15H2,1H3,(H,29,33)
InChIKeySTNCBMGTCZRJPA-UHFFFAOYSA-N
MW490.94 g/mol
LogP3.74
Rot. Bonds7

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

methyl 7-chloro-3-[[4-(2-hydroxyethylcarbamoyl)phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate (PubChem CID 25104303) has the molecular formula C27H23ClN2O5 and a molecular weight of 490.94 g/mol. Its IUPAC name is methyl 7-chloro-3-[[4-(2-hydroxyethylcarbamoyl)phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-chloro-3-[[4-(2-hydroxyethylcarbamoyl)phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate
PubChem CID25104303
Molecular FormulaC27H23ClN2O5
Molecular Weight490.94 g/mol
Exact Mass490.13
IUPAC Namemethyl 7-chloro-3-[[4-(2-hydroxyethylcarbamoyl)phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate
SMILESCOC(=O)c1c(Cc2ccc(C(=O)NCCO)cc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIInChI=1S/C27H23ClN2O5/c1-35-27(34)24-22(15-17-7-9-18(10-8-17)26(33)29-13-14-31)25(32)21-12-11-19(28)16-23(21)30(24)20-5-3-2-4-6-20/h2-12,16,31H,13-15H2,1H3,(H,29,33)
InChIKeySTNCBMGTCZRJPA-UHFFFAOYSA-N
XLogP3.74
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.94
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 7-chloro-3-[[4-(2-hydroxyethylcarbamoyl)phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate?
The IUPAC name of methyl 7-chloro-3-[[4-(2-hydroxyethylcarbamoyl)phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate (CID 25104303) is methyl 7-chloro-3-[[4-(2-hydroxyethylcarbamoyl)phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate.
What is the SMILES notation for methyl 7-chloro-3-[[4-(2-hydroxyethylcarbamoyl)phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate?
The canonical SMILES for methyl 7-chloro-3-[[4-(2-hydroxyethylcarbamoyl)phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate is COC(=O)c1c(Cc2ccc(C(=O)NCCO)cc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1.
What is the InChIKey of methyl 7-chloro-3-[[4-(2-hydroxyethylcarbamoyl)phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate?
The InChIKey is STNCBMGTCZRJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN2O5/c1-35-27(34)24-22(15-17-7-9-18(10-8-17)26(33)29-13-14-31)25(32)21-12-11-19(28)16-23(21)30(24)20-5-3-2-4-6-20/h2-12,16,31H,13-15H2,1H3,(H,29,33).
What are the key properties of methyl 7-chloro-3-[[4-(2-hydroxyethylcarbamoyl)phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate?
methyl 7-chloro-3-[[4-(2-hydroxyethylcarbamoyl)phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate has a molecular weight of 490.94 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-chloro-3-[[4-(2-hydroxyethylcarbamoyl)phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate is sourced from PubChem (CID 25104303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).