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

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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).