[(Z)-3-chloro-4-phenylbut-3-enyl] prop-2-enoate

C13H13ClO2 — CID 141217018

IUPAC[(Z)-3-chloro-4-phenylbut-3-enyl] prop-2-enoate
SMILESC=CC(=O)OCC/C(Cl)=C/c1ccccc1
InChIInChI=1S/C13H13ClO2/c1-2-13(15)16-9-8-12(14)10-11-6-4-3-5-7-11/h2-7,10H,1,8-9H2/b12-10-
InChIKeyRJFGQCIAYBSVFZ-BENRWUELSA-N
MW236.70 g/mol
LogP3.39
Rot. Bonds5

About [(Z)-3-chloro-4-phenylbut-3-enyl] prop-2-enoate

[(Z)-3-chloro-4-phenylbut-3-enyl] prop-2-enoate (PubChem CID 141217018) has the molecular formula C13H13ClO2 and a molecular weight of 236.70 g/mol. Its IUPAC name is [(Z)-3-chloro-4-phenylbut-3-enyl] prop-2-enoate.

Molecular Properties

Compound Name[(Z)-3-chloro-4-phenylbut-3-enyl] prop-2-enoate
PubChem CID141217018
Molecular FormulaC13H13ClO2
Molecular Weight236.70 g/mol
Exact Mass236.06
IUPAC Name[(Z)-3-chloro-4-phenylbut-3-enyl] prop-2-enoate
SMILESC=CC(=O)OCC/C(Cl)=C/c1ccccc1
InChIInChI=1S/C13H13ClO2/c1-2-13(15)16-9-8-12(14)10-11-6-4-3-5-7-11/h2-7,10H,1,8-9H2/b12-10-
InChIKeyRJFGQCIAYBSVFZ-BENRWUELSA-N
XLogP3.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.70
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-prop-2-enoyloxyethyl 3-phenylprop-2-enoate
CID 53424506
[(Z)-3-phenylhex-3-enyl] prop-2-enoate
CID 142724131
3-prop-2-enoyloxypropyl 3-phenylprop-2-enoate
CID 70566588
phthalic acid;2-prop-2-enoyloxyethyl prop-2-enoate
CID 162086806
butyl prop-2-enoate;styrene
CID 68545727
bis(butyl prop-2-enoate);styrene
CID 175337841
2-(4-benzylphenyl)ethyl prop-2-enoate
CID 18316835
2-[4-(2,2-diphenylethenyl)phenoxy]ethyl prop-2-enoate
CID 167210341
styrene;tridecyl prop-2-enoate
CID 70120047
(4-phenylphenyl) 3-prop-2-enoyloxypropanoate
CID 171768556
2-chloropent-1-enylbenzene
CID 54481517
2-[diphenyl(2-prop-2-enoyloxyethyl)silyl]ethyl prop-2-enoate
CID 155652880

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-chloro-4-phenylbut-3-enyl] prop-2-enoate?
The IUPAC name of [(Z)-3-chloro-4-phenylbut-3-enyl] prop-2-enoate (CID 141217018) is [(Z)-3-chloro-4-phenylbut-3-enyl] prop-2-enoate.
What is the SMILES notation for [(Z)-3-chloro-4-phenylbut-3-enyl] prop-2-enoate?
The canonical SMILES for [(Z)-3-chloro-4-phenylbut-3-enyl] prop-2-enoate is C=CC(=O)OCC/C(Cl)=C/c1ccccc1.
What is the InChIKey of [(Z)-3-chloro-4-phenylbut-3-enyl] prop-2-enoate?
The InChIKey is RJFGQCIAYBSVFZ-BENRWUELSA-N. The full InChI is InChI=1S/C13H13ClO2/c1-2-13(15)16-9-8-12(14)10-11-6-4-3-5-7-11/h2-7,10H,1,8-9H2/b12-10-.
What are the key properties of [(Z)-3-chloro-4-phenylbut-3-enyl] prop-2-enoate?
[(Z)-3-chloro-4-phenylbut-3-enyl] prop-2-enoate has a molecular weight of 236.70 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-chloro-4-phenylbut-3-enyl] prop-2-enoate is sourced from PubChem (CID 141217018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).