4-[5-(1-butyl-3,4-dihydro-2H-quinolin-6-yl)-1H-pyrrol-3-yl]benzoic acid

C24H26N2O2 — CID 57209378

IUPAC4-[5-(1-butyl-3,4-dihydro-2H-quinolin-6-yl)-1H-pyrrol-3-yl]benzoic acid
SMILESCCCCN1CCCc2cc(-c3cc(-c4ccc(C(=O)O)cc4)c[nH]3)ccc21
InChIInChI=1S/C24H26N2O2/c1-2-3-12-26-13-4-5-20-14-19(10-11-23(20)26)22-15-21(16-25-22)17-6-8-18(9-7-17)24(27)28/h6-11,14-16,25H,2-5,12-13H2,1H3,(H,27,28)
InChIKeyLYTXRKQDFCUWJP-UHFFFAOYSA-N
MW374.48 g/mol
LogP5.60
Rot. Bonds6

About 4-[5-(1-butyl-3,4-dihydro-2H-quinolin-6-yl)-1H-pyrrol-3-yl]benzoic acid

4-[5-(1-butyl-3,4-dihydro-2H-quinolin-6-yl)-1H-pyrrol-3-yl]benzoic acid (PubChem CID 57209378) has the molecular formula C24H26N2O2 and a molecular weight of 374.48 g/mol. Its IUPAC name is 4-[5-(1-butyl-3,4-dihydro-2H-quinolin-6-yl)-1H-pyrrol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(1-butyl-3,4-dihydro-2H-quinolin-6-yl)-1H-pyrrol-3-yl]benzoic acid
PubChem CID57209378
Molecular FormulaC24H26N2O2
Molecular Weight374.48 g/mol
Exact Mass374.20
IUPAC Name4-[5-(1-butyl-3,4-dihydro-2H-quinolin-6-yl)-1H-pyrrol-3-yl]benzoic acid
SMILESCCCCN1CCCc2cc(-c3cc(-c4ccc(C(=O)O)cc4)c[nH]3)ccc21
InChIInChI=1S/C24H26N2O2/c1-2-3-12-26-13-4-5-20-14-19(10-11-23(20)26)22-15-21(16-25-22)17-6-8-18(9-7-17)24(27)28/h6-11,14-16,25H,2-5,12-13H2,1H3,(H,27,28)
InChIKeyLYTXRKQDFCUWJP-UHFFFAOYSA-N
XLogP5.60
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.48
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-[5-(1-butyl-3,4-dihydro-2H-quinolin-6-yl)-1H-pyrrol-3-yl]benzoic acid with MolForge

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Related Compounds

1-(1-butyl-2,3-dihydroindol-5-yl)ethanone
CID 102662303
1-hexyl-3,4-dihydro-2H-quinolin-6-ol;hydroiodide
CID 13300508
(1-heptyl-3,4-dihydro-2H-quinolin-6-yl)methanamine
CID 63527146
(E)-3-[4-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)phenyl]pent-2-enoic acid
CID 110447148
3-(1-butyl-3,4-dihydro-2H-quinolin-6-yl)propan-1-amine
CID 170867536
1-(1-pentyl-3,4-dihydro-2H-quinolin-6-yl)ethanamine
CID 102661907
N-ethyl-1-(1-pentyl-3,4-dihydro-2H-quinolin-6-yl)ethanamine
CID 102662084
N-ethyl-1-(1-hexyl-3,4-dihydro-2H-quinolin-6-yl)ethanamine
CID 102662070
1-heptyl-3,4-dihydro-2H-quinoline
CID 154324891
1-(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)propan-1-one
CID 39104414
1-[1-(3,3-dimethylbutyl)-3,4-dihydro-2H-quinolin-6-yl]ethanone
CID 102662502
4-[6-[1-(ethylamino)ethyl]-3,4-dihydro-2H-quinolin-1-yl]butan-1-ol
CID 102662106

Frequently Asked Questions

What is the IUPAC name of 4-[5-(1-butyl-3,4-dihydro-2H-quinolin-6-yl)-1H-pyrrol-3-yl]benzoic acid?
The IUPAC name of 4-[5-(1-butyl-3,4-dihydro-2H-quinolin-6-yl)-1H-pyrrol-3-yl]benzoic acid (CID 57209378) is 4-[5-(1-butyl-3,4-dihydro-2H-quinolin-6-yl)-1H-pyrrol-3-yl]benzoic acid.
What is the SMILES notation for 4-[5-(1-butyl-3,4-dihydro-2H-quinolin-6-yl)-1H-pyrrol-3-yl]benzoic acid?
The canonical SMILES for 4-[5-(1-butyl-3,4-dihydro-2H-quinolin-6-yl)-1H-pyrrol-3-yl]benzoic acid is CCCCN1CCCc2cc(-c3cc(-c4ccc(C(=O)O)cc4)c[nH]3)ccc21.
What is the InChIKey of 4-[5-(1-butyl-3,4-dihydro-2H-quinolin-6-yl)-1H-pyrrol-3-yl]benzoic acid?
The InChIKey is LYTXRKQDFCUWJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O2/c1-2-3-12-26-13-4-5-20-14-19(10-11-23(20)26)22-15-21(16-25-22)17-6-8-18(9-7-17)24(27)28/h6-11,14-16,25H,2-5,12-13H2,1H3,(H,27,28).
What are the key properties of 4-[5-(1-butyl-3,4-dihydro-2H-quinolin-6-yl)-1H-pyrrol-3-yl]benzoic acid?
4-[5-(1-butyl-3,4-dihydro-2H-quinolin-6-yl)-1H-pyrrol-3-yl]benzoic acid has a molecular weight of 374.48 g/mol, XLogP of 5.60, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1-butyl-3,4-dihydro-2H-quinolin-6-yl)-1H-pyrrol-3-yl]benzoic acid is sourced from PubChem (CID 57209378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).