2-[2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-imidazol-1-ylethoxy]benzoic acid

C29H22ClN3O3 — CID 142768449

IUPAC2-[2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-imidazol-1-ylethoxy]benzoic acid
SMILESO=C(O)c1ccccc1OCC(c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1)n1ccnc1
InChIInChI=1S/C29H22ClN3O3/c30-23-11-9-21-10-13-24(32-26(21)17-23)12-8-20-4-3-5-22(16-20)27(33-15-14-31-19-33)18-36-28-7-2-1-6-25(28)29(34)35/h1-17,19,27H,18H2,(H,34,35)/b12-8+
InChIKeyATYFTYZGIKOYOD-XYOKQWHBSA-N
MW495.97 g/mol
LogP6.62
Rot. Bonds8

About 2-[2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-imidazol-1-ylethoxy]benzoic acid

2-[2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-imidazol-1-ylethoxy]benzoic acid (PubChem CID 142768449) has the molecular formula C29H22ClN3O3 and a molecular weight of 495.97 g/mol. Its IUPAC name is 2-[2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-imidazol-1-ylethoxy]benzoic acid.

Molecular Properties

Compound Name2-[2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-imidazol-1-ylethoxy]benzoic acid
PubChem CID142768449
Molecular FormulaC29H22ClN3O3
Molecular Weight495.97 g/mol
Exact Mass495.13
IUPAC Name2-[2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-imidazol-1-ylethoxy]benzoic acid
SMILESO=C(O)c1ccccc1OCC(c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1)n1ccnc1
InChIInChI=1S/C29H22ClN3O3/c30-23-11-9-21-10-13-24(32-26(21)17-23)12-8-20-4-3-5-22(16-20)27(33-15-14-31-19-33)18-36-28-7-2-1-6-25(28)29(34)35/h1-17,19,27H,18H2,(H,34,35)/b12-8+
InChIKeyATYFTYZGIKOYOD-XYOKQWHBSA-N
XLogP6.62
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.97
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-methoxyethoxy]benzoic acid
CID 142768485
2-[2-butoxy-2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]ethoxy]benzoic acid
CID 142768351
2-[(3S)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-iodopropyl]benzoic acid
CID 69465927
2-[3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-(1,3-dihydroisoindol-2-yl)propyl]benzoic acid
CID 142768237
2-[(2R)-2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-ethoxyethoxy]-5-(trideuteriomethoxy)benzoic acid
CID 142768415
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-prop-2-ynoxyethoxy]-5-methoxybenzoic acid
CID 142768296
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
7-chloro-2-[(E)-2-[3-[(3-chlorophenyl)-[7-(tetrazol-1-ylmethoxy)indol-1-yl]methyl]phenyl]ethenyl]quinoline
CID 70341431
2-[3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-hydroxypropyl]-3-methylbenzoic acid
CID 66691844
[2-[amino-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]phenyl] acetate
CID 67690250

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-imidazol-1-ylethoxy]benzoic acid?
The IUPAC name of 2-[2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-imidazol-1-ylethoxy]benzoic acid (CID 142768449) is 2-[2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-imidazol-1-ylethoxy]benzoic acid.
What is the SMILES notation for 2-[2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-imidazol-1-ylethoxy]benzoic acid?
The canonical SMILES for 2-[2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-imidazol-1-ylethoxy]benzoic acid is O=C(O)c1ccccc1OCC(c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1)n1ccnc1.
What is the InChIKey of 2-[2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-imidazol-1-ylethoxy]benzoic acid?
The InChIKey is ATYFTYZGIKOYOD-XYOKQWHBSA-N. The full InChI is InChI=1S/C29H22ClN3O3/c30-23-11-9-21-10-13-24(32-26(21)17-23)12-8-20-4-3-5-22(16-20)27(33-15-14-31-19-33)18-36-28-7-2-1-6-25(28)29(34)35/h1-17,19,27H,18H2,(H,34,35)/b12-8+.
What are the key properties of 2-[2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-imidazol-1-ylethoxy]benzoic acid?
2-[2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-imidazol-1-ylethoxy]benzoic acid has a molecular weight of 495.97 g/mol, XLogP of 6.62, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-imidazol-1-ylethoxy]benzoic acid is sourced from PubChem (CID 142768449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).