2-[2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-methoxyethoxy]benzoic acid

C27H22ClNO4 — CID 142768485

IUPAC2-[2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-methoxyethoxy]benzoic acid
SMILESCOC(COc1ccccc1C(=O)O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIInChI=1S/C27H22ClNO4/c1-32-26(17-33-25-8-3-2-7-23(25)27(30)31)20-6-4-5-18(15-20)9-13-22-14-11-19-10-12-21(28)16-24(19)29-22/h2-16,26H,17H2,1H3,(H,30,31)/b13-9+
InChIKeyCVPGFCJKQPKNIR-UKTHLTGXSA-N
MW459.93 g/mol
LogP6.52
Rot. Bonds8

About 2-[2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-methoxyethoxy]benzoic acid

2-[2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-methoxyethoxy]benzoic acid (PubChem CID 142768485) has the molecular formula C27H22ClNO4 and a molecular weight of 459.93 g/mol. Its IUPAC name is 2-[2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-methoxyethoxy]benzoic acid.

Molecular Properties

Compound Name2-[2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-methoxyethoxy]benzoic acid
PubChem CID142768485
Molecular FormulaC27H22ClNO4
Molecular Weight459.93 g/mol
Exact Mass459.12
IUPAC Name2-[2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-methoxyethoxy]benzoic acid
SMILESCOC(COc1ccccc1C(=O)O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIInChI=1S/C27H22ClNO4/c1-32-26(17-33-25-8-3-2-7-23(25)27(30)31)20-6-4-5-18(15-20)9-13-22-14-11-19-10-12-21(28)16-24(19)29-22/h2-16,26H,17H2,1H3,(H,30,31)/b13-9+
InChIKeyCVPGFCJKQPKNIR-UKTHLTGXSA-N
XLogP6.52
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.93
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-methoxyethoxy]benzoic 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

2-[2-butoxy-2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]ethoxy]benzoic acid
CID 142768351
2-[2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-imidazol-1-ylethoxy]benzoic acid
CID 142768449
2-[(2R)-2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-prop-2-ynoxyethoxy]-5-methoxybenzoic acid
CID 142768296
2-[2-[3-[(Z)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-prop-2-ynoxyethoxy]-5-methoxybenzoic acid
CID 146452565
2-[(2R)-2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-ethoxyethoxy]-5-(trideuteriomethoxy)benzoic acid
CID 142768415
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-ethoxyethoxy]acetic acid
CID 142768452
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
methyl 2-[(3R)-3-acetyloxy-1-bromo-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoate
CID 71312970
methyl 2-[(1S,3S)-3-acetyloxy-1-bromo-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]propyl]benzoate
CID 124506509
2-[3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-hydroxypropyl]-3-methylbenzoic acid
CID 66691844

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-methoxyethoxy]benzoic acid?
The IUPAC name of 2-[2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-methoxyethoxy]benzoic acid (CID 142768485) is 2-[2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-methoxyethoxy]benzoic acid.
What is the SMILES notation for 2-[2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-methoxyethoxy]benzoic acid?
The canonical SMILES for 2-[2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-methoxyethoxy]benzoic acid is COC(COc1ccccc1C(=O)O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.
What is the InChIKey of 2-[2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-methoxyethoxy]benzoic acid?
The InChIKey is CVPGFCJKQPKNIR-UKTHLTGXSA-N. The full InChI is InChI=1S/C27H22ClNO4/c1-32-26(17-33-25-8-3-2-7-23(25)27(30)31)20-6-4-5-18(15-20)9-13-22-14-11-19-10-12-21(28)16-24(19)29-22/h2-16,26H,17H2,1H3,(H,30,31)/b13-9+.
What are the key properties of 2-[2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-methoxyethoxy]benzoic acid?
2-[2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-methoxyethoxy]benzoic acid has a molecular weight of 459.93 g/mol, XLogP of 6.52, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-methoxyethoxy]benzoic acid is sourced from PubChem (CID 142768485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).