methyl 3-benzyl-6-chloro-2-methylquinoline-4-carboxylate

C19H16ClNO2 — CID 56665183

IUPACmethyl 3-benzyl-6-chloro-2-methylquinoline-4-carboxylate
SMILESCOC(=O)c1c(Cc2ccccc2)c(C)nc2ccc(Cl)cc12
InChIInChI=1S/C19H16ClNO2/c1-12-15(10-13-6-4-3-5-7-13)18(19(22)23-2)16-11-14(20)8-9-17(16)21-12/h3-9,11H,10H2,1-2H3
InChIKeyAUJCMJBMZJWGMW-UHFFFAOYSA-N
MW325.80 g/mol
LogP4.57
Rot. Bonds3

About methyl 3-benzyl-6-chloro-2-methylquinoline-4-carboxylate

methyl 3-benzyl-6-chloro-2-methylquinoline-4-carboxylate (PubChem CID 56665183) has the molecular formula C19H16ClNO2 and a molecular weight of 325.80 g/mol. Its IUPAC name is methyl 3-benzyl-6-chloro-2-methylquinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-benzyl-6-chloro-2-methylquinoline-4-carboxylate
PubChem CID56665183
Molecular FormulaC19H16ClNO2
Molecular Weight325.80 g/mol
Exact Mass325.09
IUPAC Namemethyl 3-benzyl-6-chloro-2-methylquinoline-4-carboxylate
SMILESCOC(=O)c1c(Cc2ccccc2)c(C)nc2ccc(Cl)cc12
InChIInChI=1S/C19H16ClNO2/c1-12-15(10-13-6-4-3-5-7-13)18(19(22)23-2)16-11-14(20)8-9-17(16)21-12/h3-9,11H,10H2,1-2H3
InChIKeyAUJCMJBMZJWGMW-UHFFFAOYSA-N
XLogP4.57
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.80
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-benzyl-6-chloro-2-methylquinoline-4-carboxylate?
The IUPAC name of methyl 3-benzyl-6-chloro-2-methylquinoline-4-carboxylate (CID 56665183) is methyl 3-benzyl-6-chloro-2-methylquinoline-4-carboxylate.
What is the SMILES notation for methyl 3-benzyl-6-chloro-2-methylquinoline-4-carboxylate?
The canonical SMILES for methyl 3-benzyl-6-chloro-2-methylquinoline-4-carboxylate is COC(=O)c1c(Cc2ccccc2)c(C)nc2ccc(Cl)cc12.
What is the InChIKey of methyl 3-benzyl-6-chloro-2-methylquinoline-4-carboxylate?
The InChIKey is AUJCMJBMZJWGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNO2/c1-12-15(10-13-6-4-3-5-7-13)18(19(22)23-2)16-11-14(20)8-9-17(16)21-12/h3-9,11H,10H2,1-2H3.
What are the key properties of methyl 3-benzyl-6-chloro-2-methylquinoline-4-carboxylate?
methyl 3-benzyl-6-chloro-2-methylquinoline-4-carboxylate has a molecular weight of 325.80 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-benzyl-6-chloro-2-methylquinoline-4-carboxylate is sourced from PubChem (CID 56665183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).