2-[4-[3-[(3R)-3,4-dihydroxybutyl]phenyl]quinolin-3-yl]acetic acid

C21H21NO4 — CID 125492607

IUPAC2-[4-[3-[(3R)-3,4-dihydroxybutyl]phenyl]quinolin-3-yl]acetic acid
SMILESO=C(O)Cc1cnc2ccccc2c1-c1cccc(CC[C@@H](O)CO)c1
InChIInChI=1S/C21H21NO4/c23-13-17(24)9-8-14-4-3-5-15(10-14)21-16(11-20(25)26)12-22-19-7-2-1-6-18(19)21/h1-7,10,12,17,23-24H,8-9,11,13H2,(H,25,26)/t17-/m1/s1
InChIKeyQPWLVKVBNCIDTJ-QGZVFWFLSA-N
MW351.40 g/mol
LogP2.81
Rot. Bonds7

About 2-[4-[3-[(3R)-3,4-dihydroxybutyl]phenyl]quinolin-3-yl]acetic acid

2-[4-[3-[(3R)-3,4-dihydroxybutyl]phenyl]quinolin-3-yl]acetic acid (PubChem CID 125492607) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is 2-[4-[3-[(3R)-3,4-dihydroxybutyl]phenyl]quinolin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-[(3R)-3,4-dihydroxybutyl]phenyl]quinolin-3-yl]acetic acid
PubChem CID125492607
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name2-[4-[3-[(3R)-3,4-dihydroxybutyl]phenyl]quinolin-3-yl]acetic acid
SMILESO=C(O)Cc1cnc2ccccc2c1-c1cccc(CC[C@@H](O)CO)c1
InChIInChI=1S/C21H21NO4/c23-13-17(24)9-8-14-4-3-5-15(10-14)21-16(11-20(25)26)12-22-19-7-2-1-6-18(19)21/h1-7,10,12,17,23-24H,8-9,11,13H2,(H,25,26)/t17-/m1/s1
InChIKeyQPWLVKVBNCIDTJ-QGZVFWFLSA-N
XLogP2.81
TPSA90.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[4-[3-[(3R)-3,4-dihydroxybutyl]phenyl]quinolin-3-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-butyl-2-[4-[3-(3,4-dihydroxybutyl)phenyl]quinolin-3-yl]acetamide
CID 123824387
1-(4-phenylquinolin-3-yl)nonan-2-one
CID 149426498
N-benzyl-3,4-dihydroxybutanamide
CID 69242116
2-[5-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalen-1-yl]acetic acid
CID 24936142
2-phenanthridin-1-ylacetic acid
CID 141175956
5-[(3S)-3,4-dihydroxybutyl]pyridine-2-carboxylic acid
CID 134611747
(6-chloro-4-phenylquinolin-3-yl)methanol
CID 21463132
2-[3-(2-methylquinolin-4-yl)phenyl]acetic acid
CID 155909496
[7-oxo-8-[4-(3-phenylmethoxyphenyl)quinolin-3-yl]octyl] propan-2-yl phosphate
CID 149369994
[6-oxo-7-[4-(3-phenylmethoxyphenyl)quinolin-3-yl]heptyl] propan-2-yl phosphate
CID 158057478
1,5-diphenylpentan-3-ol;hydrochloride
CID 139805992
3-[3-[[3-(3-benzyl-8-fluoroquinolin-4-yl)phenyl]methoxy]phenyl]propanoic acid
CID 66913982

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[(3R)-3,4-dihydroxybutyl]phenyl]quinolin-3-yl]acetic acid?
The IUPAC name of 2-[4-[3-[(3R)-3,4-dihydroxybutyl]phenyl]quinolin-3-yl]acetic acid (CID 125492607) is 2-[4-[3-[(3R)-3,4-dihydroxybutyl]phenyl]quinolin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[3-[(3R)-3,4-dihydroxybutyl]phenyl]quinolin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[3-[(3R)-3,4-dihydroxybutyl]phenyl]quinolin-3-yl]acetic acid is O=C(O)Cc1cnc2ccccc2c1-c1cccc(CC[C@@H](O)CO)c1.
What is the InChIKey of 2-[4-[3-[(3R)-3,4-dihydroxybutyl]phenyl]quinolin-3-yl]acetic acid?
The InChIKey is QPWLVKVBNCIDTJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H21NO4/c23-13-17(24)9-8-14-4-3-5-15(10-14)21-16(11-20(25)26)12-22-19-7-2-1-6-18(19)21/h1-7,10,12,17,23-24H,8-9,11,13H2,(H,25,26)/t17-/m1/s1.
What are the key properties of 2-[4-[3-[(3R)-3,4-dihydroxybutyl]phenyl]quinolin-3-yl]acetic acid?
2-[4-[3-[(3R)-3,4-dihydroxybutyl]phenyl]quinolin-3-yl]acetic acid has a molecular weight of 351.40 g/mol, XLogP of 2.81, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[(3R)-3,4-dihydroxybutyl]phenyl]quinolin-3-yl]acetic acid is sourced from PubChem (CID 125492607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).