[3-[(E)-2-(5-chloroquinolin-2-yl)ethenyl]phenyl] acetate

C19H14ClNO2 — CID 10064810

IUPAC[3-[(E)-2-(5-chloroquinolin-2-yl)ethenyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(/C=C/c2ccc3c(Cl)cccc3n2)c1
InChIInChI=1S/C19H14ClNO2/c1-13(22)23-16-5-2-4-14(12-16)8-9-15-10-11-17-18(20)6-3-7-19(17)21-15/h2-12H,1H3/b9-8+
InChIKeyGPLRXAXHNVNOGJ-CMDGGOBGSA-N
MW323.78 g/mol
LogP4.98
Rot. Bonds3

About [3-[(E)-2-(5-chloroquinolin-2-yl)ethenyl]phenyl] acetate

[3-[(E)-2-(5-chloroquinolin-2-yl)ethenyl]phenyl] acetate (PubChem CID 10064810) has the molecular formula C19H14ClNO2 and a molecular weight of 323.78 g/mol. Its IUPAC name is [3-[(E)-2-(5-chloroquinolin-2-yl)ethenyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[(E)-2-(5-chloroquinolin-2-yl)ethenyl]phenyl] acetate
PubChem CID10064810
Molecular FormulaC19H14ClNO2
Molecular Weight323.78 g/mol
Exact Mass323.07
IUPAC Name[3-[(E)-2-(5-chloroquinolin-2-yl)ethenyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(/C=C/c2ccc3c(Cl)cccc3n2)c1
InChIInChI=1S/C19H14ClNO2/c1-13(22)23-16-5-2-4-14(12-16)8-9-15-10-11-17-18(20)6-3-7-19(17)21-15/h2-12H,1H3/b9-8+
InChIKeyGPLRXAXHNVNOGJ-CMDGGOBGSA-N
XLogP4.98
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

sodium 4-[3-[(E)-2-(5-chloroquinolin-2-yl)ethenyl]phenoxy]butanoate
CID 23689561
[3-[(4E)-5-(3-acetyloxyphenyl)-3-oxopenta-1,4-dienyl]phenyl] acetate
CID 5356080
[3-[(1Z,4Z)-5-(3-acetyloxyphenyl)-3-oxopenta-1,4-dienyl]phenyl] acetate
CID 92532658
[3-[(4E)-5-(3-acetyloxyphenyl)-3-oxopenta-1,4-dienyl]phenyl] acetate
CID 5356079
4-[3-[(E)-2-quinolin-2-ylethenyl]phenoxy]butanoic acid
CID 10019718
cyclohexyl [3-[(E)-2-quinolin-2-ylethenyl]phenyl] carbonate
CID 110188957
4-[3-[2-(6-chloroquinolin-2-yl)ethenyl]phenoxy]butanoic acid
CID 74086910
4-chloro-2-[(E)-2-phenylethenyl]quinoline
CID 18432979
sodium 4-[3-[(E)-2-(6,7-dichloroquinolin-2-yl)ethenyl]phenoxy]butanoate
CID 23689564
[3-[(Z)-[6-oxo-2-[(E)-2-phenylethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate
CID 34312443
[3-[(E)-[6-oxo-2-[(E)-2-phenylethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-ylidene]methyl]phenyl] acetate
CID 18816456
[2-[(E)-2-phenylethenyl]quinolin-8-yl] acetate
CID 6475026

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-2-(5-chloroquinolin-2-yl)ethenyl]phenyl] acetate?
The IUPAC name of [3-[(E)-2-(5-chloroquinolin-2-yl)ethenyl]phenyl] acetate (CID 10064810) is [3-[(E)-2-(5-chloroquinolin-2-yl)ethenyl]phenyl] acetate.
What is the SMILES notation for [3-[(E)-2-(5-chloroquinolin-2-yl)ethenyl]phenyl] acetate?
The canonical SMILES for [3-[(E)-2-(5-chloroquinolin-2-yl)ethenyl]phenyl] acetate is CC(=O)Oc1cccc(/C=C/c2ccc3c(Cl)cccc3n2)c1.
What is the InChIKey of [3-[(E)-2-(5-chloroquinolin-2-yl)ethenyl]phenyl] acetate?
The InChIKey is GPLRXAXHNVNOGJ-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H14ClNO2/c1-13(22)23-16-5-2-4-14(12-16)8-9-15-10-11-17-18(20)6-3-7-19(17)21-15/h2-12H,1H3/b9-8+.
What are the key properties of [3-[(E)-2-(5-chloroquinolin-2-yl)ethenyl]phenyl] acetate?
[3-[(E)-2-(5-chloroquinolin-2-yl)ethenyl]phenyl] acetate has a molecular weight of 323.78 g/mol, XLogP of 4.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-2-(5-chloroquinolin-2-yl)ethenyl]phenyl] acetate is sourced from PubChem (CID 10064810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).