1H-benzimidazol-2-ylmethyl 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate

C25H18ClN3O2 — CID 2453853

IUPAC1H-benzimidazol-2-ylmethyl 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate
SMILESCc1c(-c2cccc(Cl)c2)nc2ccccc2c1C(=O)OCc1nc2ccccc2[nH]1
InChIInChI=1S/C25H18ClN3O2/c1-15-23(25(30)31-14-22-27-20-11-4-5-12-21(20)28-22)18-9-2-3-10-19(18)29-24(15)16-7-6-8-17(26)13-16/h2-13H,14H2,1H3,(H,27,28)
InChIKeyFUHMCZGPRLPAPF-UHFFFAOYSA-N
MW427.89 g/mol
LogP6.10
Rot. Bonds4

About 1H-benzimidazol-2-ylmethyl 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate

1H-benzimidazol-2-ylmethyl 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate (PubChem CID 2453853) has the molecular formula C25H18ClN3O2 and a molecular weight of 427.89 g/mol. Its IUPAC name is 1H-benzimidazol-2-ylmethyl 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate.

Molecular Properties

Compound Name1H-benzimidazol-2-ylmethyl 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate
PubChem CID2453853
Molecular FormulaC25H18ClN3O2
Molecular Weight427.89 g/mol
Exact Mass427.11
IUPAC Name1H-benzimidazol-2-ylmethyl 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate
SMILESCc1c(-c2cccc(Cl)c2)nc2ccccc2c1C(=O)OCc1nc2ccccc2[nH]1
InChIInChI=1S/C25H18ClN3O2/c1-15-23(25(30)31-14-22-27-20-11-4-5-12-21(20)28-22)18-9-2-3-10-19(18)29-24(15)16-7-6-8-17(26)13-16/h2-13H,14H2,1H3,(H,27,28)
InChIKeyFUHMCZGPRLPAPF-UHFFFAOYSA-N
XLogP6.10
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.89
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-amino-2-oxoethyl) 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate
CID 2380079
[2-(diethylamino)-2-oxoethyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate
CID 2580492
2-(2-fluorophenoxy)ethyl 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate
CID 2410604
[2-(benzhydrylamino)-2-oxoethyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate
CID 2366069
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate
CID 2580488
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate
CID 97066000
ethyl 2-[benzyl-[2-[2-(3-chlorophenyl)-3-methylquinoline-4-carbonyl]oxyacetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 4838128
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate
CID 23821055
[(3R)-2-oxooxolan-3-yl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate
CID 2580520
[(Z)-3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] 3-methyl-2-phenylquinoline-4-carboxylate
CID 135765570
[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate
CID 2513154
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 3-methyl-2-phenylquinoline-4-carboxylate
CID 4533117

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazol-2-ylmethyl 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate?
The IUPAC name of 1H-benzimidazol-2-ylmethyl 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate (CID 2453853) is 1H-benzimidazol-2-ylmethyl 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate.
What is the SMILES notation for 1H-benzimidazol-2-ylmethyl 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate?
The canonical SMILES for 1H-benzimidazol-2-ylmethyl 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate is Cc1c(-c2cccc(Cl)c2)nc2ccccc2c1C(=O)OCc1nc2ccccc2[nH]1.
What is the InChIKey of 1H-benzimidazol-2-ylmethyl 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate?
The InChIKey is FUHMCZGPRLPAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClN3O2/c1-15-23(25(30)31-14-22-27-20-11-4-5-12-21(20)28-22)18-9-2-3-10-19(18)29-24(15)16-7-6-8-17(26)13-16/h2-13H,14H2,1H3,(H,27,28).
What are the key properties of 1H-benzimidazol-2-ylmethyl 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate?
1H-benzimidazol-2-ylmethyl 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate has a molecular weight of 427.89 g/mol, XLogP of 6.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazol-2-ylmethyl 2-(3-chlorophenyl)-3-methylquinoline-4-carboxylate is sourced from PubChem (CID 2453853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).