[4-[(E)-3-chloroprop-1-enyl]phenyl] acetate

C11H11ClO2 — CID 22770523

IUPAC[4-[(E)-3-chloroprop-1-enyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(/C=C/CCl)cc1
InChIInChI=1S/C11H11ClO2/c1-9(13)14-11-6-4-10(5-7-11)3-2-8-12/h2-7H,8H2,1H3/b3-2+
InChIKeyRVDJEWLWBYKAAM-NSCUHMNNSA-N
MW210.66 g/mol
LogP2.86
Rot. Bonds3

About [4-[(E)-3-chloroprop-1-enyl]phenyl] acetate

[4-[(E)-3-chloroprop-1-enyl]phenyl] acetate (PubChem CID 22770523) has the molecular formula C11H11ClO2 and a molecular weight of 210.66 g/mol. Its IUPAC name is [4-[(E)-3-chloroprop-1-enyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(E)-3-chloroprop-1-enyl]phenyl] acetate
PubChem CID22770523
Molecular FormulaC11H11ClO2
Molecular Weight210.66 g/mol
Exact Mass210.04
IUPAC Name[4-[(E)-3-chloroprop-1-enyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(/C=C/CCl)cc1
InChIInChI=1S/C11H11ClO2/c1-9(13)14-11-6-4-10(5-7-11)3-2-8-12/h2-7H,8H2,1H3/b3-2+
InChIKeyRVDJEWLWBYKAAM-NSCUHMNNSA-N
XLogP2.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.66
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-[(E)-4,4,4-trifluorobut-1-enyl]phenyl] acetate
CID 125476360
[4-[(E)-3-(4-hydroxyphenyl)prop-2-enyl]phenyl] acetate
CID 166013014
[4-[(Z)-3-(2-ethoxyethoxy)prop-1-enyl]phenyl] acetate
CID 70069223
tetrakis([4-[5-(4-acetyloxyphenyl)-3-oxopenta-1,4-dienyl]phenyl] acetate);bis(palladium)
CID 173130070
[4-(2,2-dichloroethenyl)phenyl] acetate
CID 13287855
4-(3-chloroprop-1-enyl)benzoic acid
CID 169477180
[4-[3-(oxan-4-yloxy)prop-1-enyl]phenyl] acetate
CID 121451895
[4-[(E)-5-(4-acetyloxyphenyl)-3-oxopent-4-enyl]phenyl] acetate
CID 102288396
[4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]phenyl] acetate
CID 139234412
[4-[(E)-2-(3-acetyloxy-5-methoxyphenyl)ethenyl]phenyl] acetate
CID 155042421
[4-[(E)-2-(3-acetyloxy-5-methylphenyl)ethenyl]phenyl] acetate
CID 59301729
(4-aminophenyl) (E)-3-(4-acetyloxyphenyl)prop-2-enoate
CID 146213732

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-chloroprop-1-enyl]phenyl] acetate?
The IUPAC name of [4-[(E)-3-chloroprop-1-enyl]phenyl] acetate (CID 22770523) is [4-[(E)-3-chloroprop-1-enyl]phenyl] acetate.
What is the SMILES notation for [4-[(E)-3-chloroprop-1-enyl]phenyl] acetate?
The canonical SMILES for [4-[(E)-3-chloroprop-1-enyl]phenyl] acetate is CC(=O)Oc1ccc(/C=C/CCl)cc1.
What is the InChIKey of [4-[(E)-3-chloroprop-1-enyl]phenyl] acetate?
The InChIKey is RVDJEWLWBYKAAM-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H11ClO2/c1-9(13)14-11-6-4-10(5-7-11)3-2-8-12/h2-7H,8H2,1H3/b3-2+.
What are the key properties of [4-[(E)-3-chloroprop-1-enyl]phenyl] acetate?
[4-[(E)-3-chloroprop-1-enyl]phenyl] acetate has a molecular weight of 210.66 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-chloroprop-1-enyl]phenyl] acetate is sourced from PubChem (CID 22770523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).