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

C26H21ClN2O4 — CID 59846189

IUPACmethyl 7-chloro-3-[[4-(methylcarbamoyl)phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate
SMILESCNC(=O)c1ccc(Cc2c(C(=O)OC)n(-c3ccccc3)c3cc(Cl)ccc3c2=O)cc1
InChIInChI=1S/C26H21ClN2O4/c1-28-25(31)17-10-8-16(9-11-17)14-21-23(26(32)33-2)29(19-6-4-3-5-7-19)22-15-18(27)12-13-20(22)24(21)30/h3-13,15H,14H2,1-2H3,(H,28,31)
InChIKeyAKYJJQFYOSHMKC-UHFFFAOYSA-N
MW460.92 g/mol
LogP4.38
Rot. Bonds5

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

methyl 7-chloro-3-[[4-(methylcarbamoyl)phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate (PubChem CID 59846189) has the molecular formula C26H21ClN2O4 and a molecular weight of 460.92 g/mol. Its IUPAC name is methyl 7-chloro-3-[[4-(methylcarbamoyl)phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-chloro-3-[[4-(methylcarbamoyl)phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate
PubChem CID59846189
Molecular FormulaC26H21ClN2O4
Molecular Weight460.92 g/mol
Exact Mass460.12
IUPAC Namemethyl 7-chloro-3-[[4-(methylcarbamoyl)phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate
SMILESCNC(=O)c1ccc(Cc2c(C(=O)OC)n(-c3ccccc3)c3cc(Cl)ccc3c2=O)cc1
InChIInChI=1S/C26H21ClN2O4/c1-28-25(31)17-10-8-16(9-11-17)14-21-23(26(32)33-2)29(19-6-4-3-5-7-19)22-15-18(27)12-13-20(22)24(21)30/h3-13,15H,14H2,1-2H3,(H,28,31)
InChIKeyAKYJJQFYOSHMKC-UHFFFAOYSA-N
XLogP4.38
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 ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 7-chloro-3-[[4-(2,3-dihydroxypropylcarbamoyl)phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate
CID 59846242
methyl 3-[(4-acetamidophenyl)methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate
CID 59846264
methyl 7-chloro-4-oxo-1-phenyl-3-[(4-sulfamoylphenyl)methyl]quinoline-2-carboxylate
CID 59846273
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
methyl 7-chloro-3-[[(4-methoxycarbonylbenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate
CID 71208523
ethyl 3-benzyl-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate
CID 59846219
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
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
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-4-oxo-1-phenyl-3-[[(4-sulfamoylbenzoyl)amino]methyl]quinoline-2-carboxylate
CID 71208509

Frequently Asked Questions

What is the IUPAC name of methyl 7-chloro-3-[[4-(methylcarbamoyl)phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate?
The IUPAC name of methyl 7-chloro-3-[[4-(methylcarbamoyl)phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate (CID 59846189) is methyl 7-chloro-3-[[4-(methylcarbamoyl)phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate.
What is the SMILES notation for methyl 7-chloro-3-[[4-(methylcarbamoyl)phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate?
The canonical SMILES for methyl 7-chloro-3-[[4-(methylcarbamoyl)phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate is CNC(=O)c1ccc(Cc2c(C(=O)OC)n(-c3ccccc3)c3cc(Cl)ccc3c2=O)cc1.
What is the InChIKey of methyl 7-chloro-3-[[4-(methylcarbamoyl)phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate?
The InChIKey is AKYJJQFYOSHMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN2O4/c1-28-25(31)17-10-8-16(9-11-17)14-21-23(26(32)33-2)29(19-6-4-3-5-7-19)22-15-18(27)12-13-20(22)24(21)30/h3-13,15H,14H2,1-2H3,(H,28,31).
What are the key properties of methyl 7-chloro-3-[[4-(methylcarbamoyl)phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate?
methyl 7-chloro-3-[[4-(methylcarbamoyl)phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate has a molecular weight of 460.92 g/mol, XLogP of 4.38, 5 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-(methylcarbamoyl)phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate is sourced from PubChem (CID 59846189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).