methyl 1-benzyl-4H-quinoline-3-carboxylate

C18H17NO2 — CID 13463177

IUPACmethyl 1-benzyl-4H-quinoline-3-carboxylate
SMILESCOC(=O)C1=CN(Cc2ccccc2)c2ccccc2C1
InChIInChI=1S/C18H17NO2/c1-21-18(20)16-11-15-9-5-6-10-17(15)19(13-16)12-14-7-3-2-4-8-14/h2-10,13H,11-12H2,1H3
InChIKeyYUSVIFSYXQOICW-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.31
Rot. Bonds3

About methyl 1-benzyl-4H-quinoline-3-carboxylate

methyl 1-benzyl-4H-quinoline-3-carboxylate (PubChem CID 13463177) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is methyl 1-benzyl-4H-quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzyl-4H-quinoline-3-carboxylate
PubChem CID13463177
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Namemethyl 1-benzyl-4H-quinoline-3-carboxylate
SMILESCOC(=O)C1=CN(Cc2ccccc2)c2ccccc2C1
InChIInChI=1S/C18H17NO2/c1-21-18(20)16-11-15-9-5-6-10-17(15)19(13-16)12-14-7-3-2-4-8-14/h2-10,13H,11-12H2,1H3
InChIKeyYUSVIFSYXQOICW-UHFFFAOYSA-N
XLogP3.31
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 1-methyl-4-oxo-1,4-dihydro-3-quinolinecarboxylate
CID 1532099
Ethyl 1-allyl-7-fluoro-4-oxo-1,4-dihydro-3-quinolinecarboxylate
CID 1479570
Ethyl 7-fluoro-1-(4-methylbenzyl)-4-oxo-1,4-dihydro-3-quinolinecarboxylate
CID 1476760
Methyl 1-oxo-2-phenyl-1,2-dihydro-4-isoquinolinecarboxylate
CID 1487878
1-Benzyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
CID 286421
Ethyl 6,7,8-trifluoro-4-oxo-1-(2,3,4-trifluorophenyl)-1,4-dihydro-3-quinolinecarboxylate
CID 1716470
Methyl 2-(methylsulfanyl)-4-oxo-1,6-diphenyl-1,4,5,6-tetrahydro-3-pyridinecarboxylate
CID 3578607
ethyl (4E)-6-fluoro-1-methyl-4-(4-phenylphenyl)imino-quinoline-3-carboxylate
CID 71680756
ethyl (4E)-1-ethyl-6-fluoro-4-(4-phenylphenyl)imino-quinoline-3-carboxylate
CID 71680757
ethyl 1-(4-fluorophenyl)-2-methyl-4-phenyl-4H-pyridine-3-carboxylate
CID 11439125
ethyl 2-methyl-1-(4-methylphenyl)-4-phenyl-4H-pyridine-3-carboxylate
CID 45483899
Ethyl 1-benzyl-6,7-difluoro-4-oxo-1,4-dihydroquinoline-3-carboxylate
CID 10521304

Frequently Asked Questions

What is the IUPAC name of methyl 1-benzyl-4H-quinoline-3-carboxylate?
The IUPAC name of methyl 1-benzyl-4H-quinoline-3-carboxylate (CID 13463177) is methyl 1-benzyl-4H-quinoline-3-carboxylate.
What is the SMILES notation for methyl 1-benzyl-4H-quinoline-3-carboxylate?
The canonical SMILES for methyl 1-benzyl-4H-quinoline-3-carboxylate is COC(=O)C1=CN(Cc2ccccc2)c2ccccc2C1.
What is the InChIKey of methyl 1-benzyl-4H-quinoline-3-carboxylate?
The InChIKey is YUSVIFSYXQOICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2/c1-21-18(20)16-11-15-9-5-6-10-17(15)19(13-16)12-14-7-3-2-4-8-14/h2-10,13H,11-12H2,1H3.
What are the key properties of methyl 1-benzyl-4H-quinoline-3-carboxylate?
methyl 1-benzyl-4H-quinoline-3-carboxylate has a molecular weight of 279.34 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzyl-4H-quinoline-3-carboxylate is sourced from PubChem (CID 13463177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).