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

C26H21ClN2O4 — CID 59846264

IUPACmethyl 3-[(4-acetamidophenyl)methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate
SMILESCOC(=O)c1c(Cc2ccc(NC(C)=O)cc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIInChI=1S/C26H21ClN2O4/c1-16(30)28-19-11-8-17(9-12-19)14-22-24(26(32)33-2)29(20-6-4-3-5-7-20)23-15-18(27)10-13-21(23)25(22)31/h3-13,15H,14H2,1-2H3,(H,28,30)
InChIKeyUQSKWEFWQGNUKQ-UHFFFAOYSA-N
MW460.92 g/mol
LogP4.98
Rot. Bonds5

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

methyl 3-[(4-acetamidophenyl)methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate (PubChem CID 59846264) has the molecular formula C26H21ClN2O4 and a molecular weight of 460.92 g/mol. Its IUPAC name is methyl 3-[(4-acetamidophenyl)methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-acetamidophenyl)methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate
PubChem CID59846264
Molecular FormulaC26H21ClN2O4
Molecular Weight460.92 g/mol
Exact Mass460.12
IUPAC Namemethyl 3-[(4-acetamidophenyl)methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate
SMILESCOC(=O)c1c(Cc2ccc(NC(C)=O)cc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIInChI=1S/C26H21ClN2O4/c1-16(30)28-19-11-8-17(9-12-19)14-22-24(26(32)33-2)29(20-6-4-3-5-7-20)23-15-18(27)10-13-21(23)25(22)31/h3-13,15H,14H2,1-2H3,(H,28,30)
InChIKeyUQSKWEFWQGNUKQ-UHFFFAOYSA-N
XLogP4.98
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.92
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 7-chloro-3-[[4-(methylcarbamoyl)phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate
CID 59846189
methyl 7-chloro-4-oxo-1-phenyl-3-[(4-sulfamoylphenyl)methyl]quinoline-2-carboxylate
CID 59846273
methyl 7-chloro-3-ethyl-4-oxo-1-phenylquinoline-2-carboxylate
CID 118601550
methyl 7-chloro-3-[[4-(1-hydroxypropan-2-ylsulfonyl)phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate
CID 59846246
ethyl 3-benzyl-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate
CID 59846219
methyl 7-chloro-3-[[4-(2,3-dihydroxypropylcarbamoyl)phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate
CID 59846242
4-[(7-chloro-2-methoxycarbonyl-4-oxo-1-phenylquinolin-3-yl)methyl]benzoic acid;methyl 7-chloro-3-[[4-[[4-(dimethylamino)-2-methyl-4-oxobutan-2-yl]carbamoyl]phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate
CID 158937770
(7-chloro-2-methoxycarbonyl-4-oxo-1-phenylquinolin-3-yl)methylimino-iminoazanium
CID 123768763
methyl 3-[[4-[[(1S,3R)-5-acetamido-2-adamantyl]carbamoyl]phenyl]methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate
CID 70816633
methyl 7-chloro-3-[[(4-methoxycarbonylbenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate
CID 71208523
methyl 3-[[4-[[(1R)-5-amino-2-adamantyl]carbamoyl]phenyl]methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate
CID 70816693
methane;methyl 3-[[4-[[(1S,3R)-5-amino-2-adamantyl]carbamoyl]phenyl]methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate
CID 157256657

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-acetamidophenyl)methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate?
The IUPAC name of methyl 3-[(4-acetamidophenyl)methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate (CID 59846264) is methyl 3-[(4-acetamidophenyl)methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate.
What is the SMILES notation for methyl 3-[(4-acetamidophenyl)methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate?
The canonical SMILES for methyl 3-[(4-acetamidophenyl)methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate is COC(=O)c1c(Cc2ccc(NC(C)=O)cc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1.
What is the InChIKey of methyl 3-[(4-acetamidophenyl)methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate?
The InChIKey is UQSKWEFWQGNUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN2O4/c1-16(30)28-19-11-8-17(9-12-19)14-22-24(26(32)33-2)29(20-6-4-3-5-7-20)23-15-18(27)10-13-21(23)25(22)31/h3-13,15H,14H2,1-2H3,(H,28,30).
What are the key properties of methyl 3-[(4-acetamidophenyl)methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate?
methyl 3-[(4-acetamidophenyl)methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate has a molecular weight of 460.92 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-acetamidophenyl)methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate is sourced from PubChem (CID 59846264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).