2-[3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-hydroxypropyl]-3-methylbenzoic acid

C28H24ClNO3 — CID 66691844

IUPAC2-[3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-hydroxypropyl]-3-methylbenzoic acid
SMILESCc1cccc(C(=O)O)c1CCC(O)c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1
InChIInChI=1S/C28H24ClNO3/c1-18-4-2-7-25(28(32)33)24(18)14-15-27(31)21-6-3-5-19(16-21)8-12-23-13-10-20-9-11-22(29)17-26(20)30-23/h2-13,16-17,27,31H,14-15H2,1H3,(H,32,33)
InChIKeyUAYXEHBRFHRQLU-UHFFFAOYSA-N
MW457.96 g/mol
LogP6.73
Rot. Bonds7

About 2-[3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-hydroxypropyl]-3-methylbenzoic acid

2-[3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-hydroxypropyl]-3-methylbenzoic acid (PubChem CID 66691844) has the molecular formula C28H24ClNO3 and a molecular weight of 457.96 g/mol. Its IUPAC name is 2-[3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-hydroxypropyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name2-[3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-hydroxypropyl]-3-methylbenzoic acid
PubChem CID66691844
Molecular FormulaC28H24ClNO3
Molecular Weight457.96 g/mol
Exact Mass457.14
IUPAC Name2-[3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-hydroxypropyl]-3-methylbenzoic acid
SMILESCc1cccc(C(=O)O)c1CCC(O)c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1
InChIInChI=1S/C28H24ClNO3/c1-18-4-2-7-25(28(32)33)24(18)14-15-27(31)21-6-3-5-19(16-21)8-12-23-13-10-20-9-11-22(29)17-26(20)30-23/h2-13,16-17,27,31H,14-15H2,1H3,(H,32,33)
InChIKeyUAYXEHBRFHRQLU-UHFFFAOYSA-N
XLogP6.73
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.96
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-hydroxypropyl]-3-methylbenzoic acid with MolForge

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Related Compounds

methyl 2-[2-[(3S)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-hydroxypropyl]phenyl]acetate
CID 89272727
2-[(3S)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-iodopropyl]benzoic acid
CID 69465927
2-[3-acetylsulfanyl-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoic acid
CID 173073909
2-[(3S)-3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-methylsulfonyloxypropyl]benzoic acid
CID 91175692
2-[2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-methoxyethoxy]benzoic acid
CID 142768485
2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(1,3-dihydroisoindol-2-yl)propyl]benzoic acid
CID 142768237
(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(2-methylphenyl)propane-1-thiol
CID 89010028
methyl 2-[3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-1-hydroxypropyl]benzoate
CID 67270844
methyl (E,6S)-6-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2,3-bis(ethenyl)-6-hydroxyhex-2-enoate
CID 143735269
2-[3-(3-carboxyprop-2-enoylamino)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoic acid
CID 142768337
1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-iodophosphanyloxypropan-2-yl)phenyl]propan-1-ol
CID 143647590
(3S)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-5-[2-(2-hydroxypropan-2-yl)phenyl]pentanoic acid
CID 67017830

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-hydroxypropyl]-3-methylbenzoic acid?
The IUPAC name of 2-[3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-hydroxypropyl]-3-methylbenzoic acid (CID 66691844) is 2-[3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-hydroxypropyl]-3-methylbenzoic acid.
What is the SMILES notation for 2-[3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-hydroxypropyl]-3-methylbenzoic acid?
The canonical SMILES for 2-[3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-hydroxypropyl]-3-methylbenzoic acid is Cc1cccc(C(=O)O)c1CCC(O)c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1.
What is the InChIKey of 2-[3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-hydroxypropyl]-3-methylbenzoic acid?
The InChIKey is UAYXEHBRFHRQLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClNO3/c1-18-4-2-7-25(28(32)33)24(18)14-15-27(31)21-6-3-5-19(16-21)8-12-23-13-10-20-9-11-22(29)17-26(20)30-23/h2-13,16-17,27,31H,14-15H2,1H3,(H,32,33).
What are the key properties of 2-[3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-hydroxypropyl]-3-methylbenzoic acid?
2-[3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-hydroxypropyl]-3-methylbenzoic acid has a molecular weight of 457.96 g/mol, XLogP of 6.73, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-hydroxypropyl]-3-methylbenzoic acid is sourced from PubChem (CID 66691844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).