ethyl 7-bromo-4-phenyl-2-propylquinoline-3-carboxylate

C21H20BrNO2 — CID 167448651

IUPACethyl 7-bromo-4-phenyl-2-propylquinoline-3-carboxylate
SMILESCCCc1nc2cc(Br)ccc2c(-c2ccccc2)c1C(=O)OCC
InChIInChI=1S/C21H20BrNO2/c1-3-8-17-20(21(24)25-4-2)19(14-9-6-5-7-10-14)16-12-11-15(22)13-18(16)23-17/h5-7,9-13H,3-4,8H2,1-2H3
InChIKeyKRRYHSIIVNSTFA-UHFFFAOYSA-N
MW398.30 g/mol
LogP5.79
Rot. Bonds5

About ethyl 7-bromo-4-phenyl-2-propylquinoline-3-carboxylate

ethyl 7-bromo-4-phenyl-2-propylquinoline-3-carboxylate (PubChem CID 167448651) has the molecular formula C21H20BrNO2 and a molecular weight of 398.30 g/mol. Its IUPAC name is ethyl 7-bromo-4-phenyl-2-propylquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-bromo-4-phenyl-2-propylquinoline-3-carboxylate
PubChem CID167448651
Molecular FormulaC21H20BrNO2
Molecular Weight398.30 g/mol
Exact Mass397.07
IUPAC Nameethyl 7-bromo-4-phenyl-2-propylquinoline-3-carboxylate
SMILESCCCc1nc2cc(Br)ccc2c(-c2ccccc2)c1C(=O)OCC
InChIInChI=1S/C21H20BrNO2/c1-3-8-17-20(21(24)25-4-2)19(14-9-6-5-7-10-14)16-12-11-15(22)13-18(16)23-17/h5-7,9-13H,3-4,8H2,1-2H3
InChIKeyKRRYHSIIVNSTFA-UHFFFAOYSA-N
XLogP5.79
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.30
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

diethyl 1-(4-bromophenyl)-4-phenylnaphthalene-2,3-dicarboxylate
CID 135018432
ethyl 2-chloro-4-phenylquinoline-3-carboxylate
CID 15669479
ethyl 2-(2-bromoethyl)-4-(3,4-dimethoxyphenyl)-6,7-dimethoxyquinoline-3-carboxylate
CID 11799673
ethyl 3-phenyl-5-propyl-1,2,4-triazine-6-carboxylate
CID 86072474
ethyl 6-chloro-2-methyl-4-phenylquinoline-3-carboxylate
CID 629761
ethyl 2-[2-(1,3-dioxoisoindol-2-yl)ethoxymethyl]-4-phenylquinoline-3-carboxylate
CID 11662996
ethyl 4-[cyano(dimethyl)-λ4-sulfanyl]-2-propylquinoline-3-carboxylate
CID 71594223
ethyl 2-[(4-benzyl-1,4-diazepan-1-yl)methyl]-6-chloro-4-phenylquinoline-3-carboxylate
CID 162643650
ethyl 4-(4-fluorophenyl)-2-methylquinoline-3-carboxylate
CID 11594733
ethyl 2-anilino-6-bromo-4-chloroquinoline-3-carboxylate
CID 58180803
ethyl 2-methyl-4-phenyl-6-(trifluoromethoxy)quinoline-3-carboxylate
CID 2135923
triethyl 5-methyl-4-phenylpyridine-2,3,6-tricarboxylate
CID 14469073

Frequently Asked Questions

What is the IUPAC name of ethyl 7-bromo-4-phenyl-2-propylquinoline-3-carboxylate?
The IUPAC name of ethyl 7-bromo-4-phenyl-2-propylquinoline-3-carboxylate (CID 167448651) is ethyl 7-bromo-4-phenyl-2-propylquinoline-3-carboxylate.
What is the SMILES notation for ethyl 7-bromo-4-phenyl-2-propylquinoline-3-carboxylate?
The canonical SMILES for ethyl 7-bromo-4-phenyl-2-propylquinoline-3-carboxylate is CCCc1nc2cc(Br)ccc2c(-c2ccccc2)c1C(=O)OCC.
What is the InChIKey of ethyl 7-bromo-4-phenyl-2-propylquinoline-3-carboxylate?
The InChIKey is KRRYHSIIVNSTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrNO2/c1-3-8-17-20(21(24)25-4-2)19(14-9-6-5-7-10-14)16-12-11-15(22)13-18(16)23-17/h5-7,9-13H,3-4,8H2,1-2H3.
What are the key properties of ethyl 7-bromo-4-phenyl-2-propylquinoline-3-carboxylate?
ethyl 7-bromo-4-phenyl-2-propylquinoline-3-carboxylate has a molecular weight of 398.30 g/mol, XLogP of 5.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-bromo-4-phenyl-2-propylquinoline-3-carboxylate is sourced from PubChem (CID 167448651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).