2-[2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-ethoxyethoxy]acetic acid

C23H22ClNO4 — CID 142768452

IUPAC2-[2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-ethoxyethoxy]acetic acid
SMILESCCOC(COCC(=O)O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIInChI=1S/C23H22ClNO4/c1-2-29-22(14-28-15-23(26)27)18-5-3-4-16(12-18)6-10-20-11-8-17-7-9-19(24)13-21(17)25-20/h3-13,22H,2,14-15H2,1H3,(H,26,27)/b10-6+
InChIKeyUBKLUDPHJVRMLT-UXBLZVDNSA-N
MW411.89 g/mol
LogP5.24
Rot. Bonds9

About 2-[2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-ethoxyethoxy]acetic acid

2-[2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-ethoxyethoxy]acetic acid (PubChem CID 142768452) has the molecular formula C23H22ClNO4 and a molecular weight of 411.89 g/mol. Its IUPAC name is 2-[2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-ethoxyethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-ethoxyethoxy]acetic acid
PubChem CID142768452
Molecular FormulaC23H22ClNO4
Molecular Weight411.89 g/mol
Exact Mass411.12
IUPAC Name2-[2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-ethoxyethoxy]acetic acid
SMILESCCOC(COCC(=O)O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIInChI=1S/C23H22ClNO4/c1-2-29-22(14-28-15-23(26)27)18-5-3-4-16(12-18)6-10-20-11-8-17-7-9-19(24)13-21(17)25-20/h3-13,22H,2,14-15H2,1H3,(H,26,27)/b10-6+
InChIKeyUBKLUDPHJVRMLT-UXBLZVDNSA-N
XLogP5.24
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.89
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2R)-2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-ethoxyethoxy]-5-(trideuteriomethoxy)benzoic acid
CID 142768415
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-methoxyethoxy]benzoic acid
CID 142768485
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
4-[3-carboxypropylsulfanyl-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]sulfanylbutanoic acid
CID 57131792
5-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-9-(dimethylamino)-9-oxo-4,6-bis(sulfanyl)nonanoic acid
CID 57079096
2-[2-[3-[(E)-2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]-2-ethoxyethoxy]-5-methoxybenzoic acid
CID 118296514
[2-[amino-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]phenyl] acetate
CID 67690250
[(1S)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-[2-(2,2-dimethylpropanoyloxy)propan-2-yl]phenyl]propyl] 2,2-dimethylpropanoate
CID 142700664
2-[(3S)-3-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-methylsulfonyloxypropyl]benzoic acid
CID 91175692
3-[[3-[bis(trideuteriomethyl)amino]-3-oxopropyl]sulfanyl-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]methyl]sulfanylpropanoic acid
CID 46782387

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-ethoxyethoxy]acetic acid?
The IUPAC name of 2-[2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-ethoxyethoxy]acetic acid (CID 142768452) is 2-[2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-ethoxyethoxy]acetic acid.
What is the SMILES notation for 2-[2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-ethoxyethoxy]acetic acid?
The canonical SMILES for 2-[2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-ethoxyethoxy]acetic acid is CCOC(COCC(=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-ethoxyethoxy]acetic acid?
The InChIKey is UBKLUDPHJVRMLT-UXBLZVDNSA-N. The full InChI is InChI=1S/C23H22ClNO4/c1-2-29-22(14-28-15-23(26)27)18-5-3-4-16(12-18)6-10-20-11-8-17-7-9-19(24)13-21(17)25-20/h3-13,22H,2,14-15H2,1H3,(H,26,27)/b10-6+.
What are the key properties of 2-[2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-ethoxyethoxy]acetic acid?
2-[2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-ethoxyethoxy]acetic acid has a molecular weight of 411.89 g/mol, XLogP of 5.24, 9 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-ethoxyethoxy]acetic acid is sourced from PubChem (CID 142768452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).