propan-2-yl 6-bromo-2-(4-methoxyphenyl)quinoline-4-carboxylate

C20H18BrNO3 — CID 1379079

IUPACpropan-2-yl 6-bromo-2-(4-methoxyphenyl)quinoline-4-carboxylate
SMILESCOc1ccc(-c2cc(C(=O)OC(C)C)c3cc(Br)ccc3n2)cc1
InChIInChI=1S/C20H18BrNO3/c1-12(2)25-20(23)17-11-19(13-4-7-15(24-3)8-5-13)22-18-9-6-14(21)10-16(17)18/h4-12H,1-3H3
InChIKeyWHLSHGWASYVYTI-UHFFFAOYSA-N
MW400.27 g/mol
LogP5.24
Rot. Bonds4

About propan-2-yl 6-bromo-2-(4-methoxyphenyl)quinoline-4-carboxylate

propan-2-yl 6-bromo-2-(4-methoxyphenyl)quinoline-4-carboxylate (PubChem CID 1379079) has the molecular formula C20H18BrNO3 and a molecular weight of 400.27 g/mol. Its IUPAC name is propan-2-yl 6-bromo-2-(4-methoxyphenyl)quinoline-4-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 6-bromo-2-(4-methoxyphenyl)quinoline-4-carboxylate
PubChem CID1379079
Molecular FormulaC20H18BrNO3
Molecular Weight400.27 g/mol
Exact Mass399.05
IUPAC Namepropan-2-yl 6-bromo-2-(4-methoxyphenyl)quinoline-4-carboxylate
SMILESCOc1ccc(-c2cc(C(=O)OC(C)C)c3cc(Br)ccc3n2)cc1
InChIInChI=1S/C20H18BrNO3/c1-12(2)25-20(23)17-11-19(13-4-7-15(24-3)8-5-13)22-18-9-6-14(21)10-16(17)18/h4-12H,1-3H3
InChIKeyWHLSHGWASYVYTI-UHFFFAOYSA-N
XLogP5.24
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.27
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(4-methylphenyl)-1-oxopropan-2-yl] 6-bromo-2-(4-bromophenyl)quinoline-4-carboxylate
CID 5134628
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-6-methylquinoline-4-carboxylate
CID 40796256
methyl 6-bromo-2-pyridin-4-ylquinoline-4-carboxylate
CID 17255626
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-6-bromoquinoline-4-carboxylate
CID 99656711
[1-(4-methylphenyl)-1-oxopropan-2-yl] 6-bromo-2-(4-chlorophenyl)quinoline-4-carboxylate
CID 3836640
methyl 2-[[6-bromo-2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 3580852
[(1R)-2-ethoxy-2-oxo-1-phenylethyl] 6-bromo-2-(4-bromophenyl)quinoline-4-carboxylate
CID 98105191
(1-methoxy-1-oxopropan-2-yl) 2-(4-bromophenyl)quinoline-4-carboxylate
CID 16568800
6-bromo-2-(3-methoxyphenyl)quinoline-4-carboxylate
CID 5103273
6-chloro-2-(4-methoxyphenyl)quinoline-4-carboxylic acid
CID 4277393
(4-benzylpiperazin-1-yl)-[6-bromo-2-(4-methoxyphenyl)quinolin-4-yl]methanone
CID 5226155
octyl 6-bromo-2-(4-bromophenyl)quinoline-4-carboxylate
CID 3752025

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-bromo-2-(4-methoxyphenyl)quinoline-4-carboxylate?
The IUPAC name of propan-2-yl 6-bromo-2-(4-methoxyphenyl)quinoline-4-carboxylate (CID 1379079) is propan-2-yl 6-bromo-2-(4-methoxyphenyl)quinoline-4-carboxylate.
What is the SMILES notation for propan-2-yl 6-bromo-2-(4-methoxyphenyl)quinoline-4-carboxylate?
The canonical SMILES for propan-2-yl 6-bromo-2-(4-methoxyphenyl)quinoline-4-carboxylate is COc1ccc(-c2cc(C(=O)OC(C)C)c3cc(Br)ccc3n2)cc1.
What is the InChIKey of propan-2-yl 6-bromo-2-(4-methoxyphenyl)quinoline-4-carboxylate?
The InChIKey is WHLSHGWASYVYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrNO3/c1-12(2)25-20(23)17-11-19(13-4-7-15(24-3)8-5-13)22-18-9-6-14(21)10-16(17)18/h4-12H,1-3H3.
What are the key properties of propan-2-yl 6-bromo-2-(4-methoxyphenyl)quinoline-4-carboxylate?
propan-2-yl 6-bromo-2-(4-methoxyphenyl)quinoline-4-carboxylate has a molecular weight of 400.27 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 6-bromo-2-(4-methoxyphenyl)quinoline-4-carboxylate is sourced from PubChem (CID 1379079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).