2-[6-bromo-4-(4-chlorophenyl)-2-methylquinolin-3-yl]-2-(3-pyrrol-1-ylpropoxy)acetic acid

C25H22BrClN2O3 — CID 24800599

IUPAC2-[6-bromo-4-(4-chlorophenyl)-2-methylquinolin-3-yl]-2-(3-pyrrol-1-ylpropoxy)acetic acid
SMILESCc1nc2ccc(Br)cc2c(-c2ccc(Cl)cc2)c1C(OCCCn1cccc1)C(=O)O
InChIInChI=1S/C25H22BrClN2O3/c1-16-22(24(25(30)31)32-14-4-13-29-11-2-3-12-29)23(17-5-8-19(27)9-6-17)20-15-18(26)7-10-21(20)28-16/h2-3,5-12,15,24H,4,13-14H2,1H3,(H,30,31)
InChIKeySYUZRIBTQIIGKN-UHFFFAOYSA-N
MW513.82 g/mol
LogP6.66
Rot. Bonds8

About 2-[6-bromo-4-(4-chlorophenyl)-2-methylquinolin-3-yl]-2-(3-pyrrol-1-ylpropoxy)acetic acid

2-[6-bromo-4-(4-chlorophenyl)-2-methylquinolin-3-yl]-2-(3-pyrrol-1-ylpropoxy)acetic acid (PubChem CID 24800599) has the molecular formula C25H22BrClN2O3 and a molecular weight of 513.82 g/mol. Its IUPAC name is 2-[6-bromo-4-(4-chlorophenyl)-2-methylquinolin-3-yl]-2-(3-pyrrol-1-ylpropoxy)acetic acid.

Molecular Properties

Compound Name2-[6-bromo-4-(4-chlorophenyl)-2-methylquinolin-3-yl]-2-(3-pyrrol-1-ylpropoxy)acetic acid
PubChem CID24800599
Molecular FormulaC25H22BrClN2O3
Molecular Weight513.82 g/mol
Exact Mass512.05
IUPAC Name2-[6-bromo-4-(4-chlorophenyl)-2-methylquinolin-3-yl]-2-(3-pyrrol-1-ylpropoxy)acetic acid
SMILESCc1nc2ccc(Br)cc2c(-c2ccc(Cl)cc2)c1C(OCCCn1cccc1)C(=O)O
InChIInChI=1S/C25H22BrClN2O3/c1-16-22(24(25(30)31)32-14-4-13-29-11-2-3-12-29)23(17-5-8-19(27)9-6-17)20-15-18(26)7-10-21(20)28-16/h2-3,5-12,15,24H,4,13-14H2,1H3,(H,30,31)
InChIKeySYUZRIBTQIIGKN-UHFFFAOYSA-N
XLogP6.66
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.82
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-butoxy-2-[1-(4-chlorophenyl)-3-methyl-4-pyrimidin-5-ylnaphthalen-2-yl]acetic acid
CID 174693003
(2S)-2-[4-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 71209380
2-[4-(4-chlorophenyl)-6-(1-ethylbenzimidazol-2-yl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 75282500
methyl 2-[6-bromo-4-(3-chlorophenyl)-2-methylquinolin-3-yl]acetate
CID 100654815
1-[6-bromo-4-(4-fluorophenyl)-2-methylquinolin-3-yl]ethanol;1-[6-bromo-4-(4-fluorophenyl)-2-methylquinolin-3-yl]ethanone
CID 157054972
2-butoxy-2-[1-(4-chlorophenyl)-3-methyl-4-(morpholin-4-ylmethyl)naphthalen-2-yl]acetic acid
CID 174680692
2-[4-(4-chlorophenyl)-1-(2-hydroxyethyl)-2,3,6-trimethylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 71576193
2-[5-bromo-2,6-dimethyl-4-(4-methylphenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 126601977
2-[5-(4-chlorophenyl)-2-(hydroxymethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 66631533
[1-(4-methylphenyl)-1-oxopropan-2-yl] 6-bromo-2-(4-chlorophenyl)quinoline-4-carboxylate
CID 3836640
(2S)-2-[2-(3-bromophenyl)-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 86699804
2-[4-(3-chloro-4-fluorophenyl)-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 78036888

Frequently Asked Questions

What is the IUPAC name of 2-[6-bromo-4-(4-chlorophenyl)-2-methylquinolin-3-yl]-2-(3-pyrrol-1-ylpropoxy)acetic acid?
The IUPAC name of 2-[6-bromo-4-(4-chlorophenyl)-2-methylquinolin-3-yl]-2-(3-pyrrol-1-ylpropoxy)acetic acid (CID 24800599) is 2-[6-bromo-4-(4-chlorophenyl)-2-methylquinolin-3-yl]-2-(3-pyrrol-1-ylpropoxy)acetic acid.
What is the SMILES notation for 2-[6-bromo-4-(4-chlorophenyl)-2-methylquinolin-3-yl]-2-(3-pyrrol-1-ylpropoxy)acetic acid?
The canonical SMILES for 2-[6-bromo-4-(4-chlorophenyl)-2-methylquinolin-3-yl]-2-(3-pyrrol-1-ylpropoxy)acetic acid is Cc1nc2ccc(Br)cc2c(-c2ccc(Cl)cc2)c1C(OCCCn1cccc1)C(=O)O.
What is the InChIKey of 2-[6-bromo-4-(4-chlorophenyl)-2-methylquinolin-3-yl]-2-(3-pyrrol-1-ylpropoxy)acetic acid?
The InChIKey is SYUZRIBTQIIGKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrClN2O3/c1-16-22(24(25(30)31)32-14-4-13-29-11-2-3-12-29)23(17-5-8-19(27)9-6-17)20-15-18(26)7-10-21(20)28-16/h2-3,5-12,15,24H,4,13-14H2,1H3,(H,30,31).
What are the key properties of 2-[6-bromo-4-(4-chlorophenyl)-2-methylquinolin-3-yl]-2-(3-pyrrol-1-ylpropoxy)acetic acid?
2-[6-bromo-4-(4-chlorophenyl)-2-methylquinolin-3-yl]-2-(3-pyrrol-1-ylpropoxy)acetic acid has a molecular weight of 513.82 g/mol, XLogP of 6.66, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-bromo-4-(4-chlorophenyl)-2-methylquinolin-3-yl]-2-(3-pyrrol-1-ylpropoxy)acetic acid is sourced from PubChem (CID 24800599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).