[3-(2-chloropropan-2-yl)-2-ethylphenyl] prop-2-enoate

C14H17ClO2 — CID 54355967

IUPAC[3-(2-chloropropan-2-yl)-2-ethylphenyl] prop-2-enoate
SMILESC=CC(=O)Oc1cccc(C(C)(C)Cl)c1CC
InChIInChI=1S/C14H17ClO2/c1-5-10-11(14(3,4)15)8-7-9-12(10)17-13(16)6-2/h6-9H,2,5H2,1,3-4H3
InChIKeyUJCVCBCBZKLPBK-UHFFFAOYSA-N
MW252.74 g/mol
LogP3.81
Rot. Bonds4

About [3-(2-chloropropan-2-yl)-2-ethylphenyl] prop-2-enoate

[3-(2-chloropropan-2-yl)-2-ethylphenyl] prop-2-enoate (PubChem CID 54355967) has the molecular formula C14H17ClO2 and a molecular weight of 252.74 g/mol. Its IUPAC name is [3-(2-chloropropan-2-yl)-2-ethylphenyl] prop-2-enoate.

Molecular Properties

Compound Name[3-(2-chloropropan-2-yl)-2-ethylphenyl] prop-2-enoate
PubChem CID54355967
Molecular FormulaC14H17ClO2
Molecular Weight252.74 g/mol
Exact Mass252.09
IUPAC Name[3-(2-chloropropan-2-yl)-2-ethylphenyl] prop-2-enoate
SMILESC=CC(=O)Oc1cccc(C(C)(C)Cl)c1CC
InChIInChI=1S/C14H17ClO2/c1-5-10-11(14(3,4)15)8-7-9-12(10)17-13(16)6-2/h6-9H,2,5H2,1,3-4H3
InChIKeyUJCVCBCBZKLPBK-UHFFFAOYSA-N
XLogP3.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.74
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [3-(2-chloropropan-2-yl)-2-ethylphenyl] prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-(2-aminopropan-2-yl)-2-ethylphenyl] 2-methylprop-2-enoate
CID 54145146
1-[3-(2-chloropropan-2-yl)-2-ethyl-6-methylphenyl]prop-2-en-1-one
CID 141322977
naphthalen-1-yl prop-2-enoate
CID 10192638
azane;(2-ethyl-3-methyl-4-phenylphenyl) prop-2-enoate;hydrochloride
CID 174661584
(2-ethoxyphenyl) prop-2-enoate;4-[2-(4-hydroxyphenyl)propan-2-yl]phenol
CID 175484421
[2-ethyl-4-[2-(3-ethyl-4-prop-2-enoyloxyphenyl)propan-2-yl]phenyl] prop-2-enoate
CID 59739200
[2-methoxy-6-[(2-methylpropan-2-yl)oxy]phenyl] prop-2-enoate
CID 166044944
(2-methoxyphenyl) prop-2-enoate
CID 22987486
1-[2-(2-chloropropan-2-yl)phenyl]propan-2-yl prop-2-enoate
CID 141455971
(3-ethoxyphenyl) prop-2-enoate
CID 54380290
(4-ethyl-3,5-dimethoxyphenyl) prop-2-enoate
CID 18361938
[6-[2-(3,4-diethoxy-2-prop-2-enoyloxyphenyl)propan-2-yl]-2,3-diethoxyphenyl] prop-2-enoate
CID 67764266

Frequently Asked Questions

What is the IUPAC name of [3-(2-chloropropan-2-yl)-2-ethylphenyl] prop-2-enoate?
The IUPAC name of [3-(2-chloropropan-2-yl)-2-ethylphenyl] prop-2-enoate (CID 54355967) is [3-(2-chloropropan-2-yl)-2-ethylphenyl] prop-2-enoate.
What is the SMILES notation for [3-(2-chloropropan-2-yl)-2-ethylphenyl] prop-2-enoate?
The canonical SMILES for [3-(2-chloropropan-2-yl)-2-ethylphenyl] prop-2-enoate is C=CC(=O)Oc1cccc(C(C)(C)Cl)c1CC.
What is the InChIKey of [3-(2-chloropropan-2-yl)-2-ethylphenyl] prop-2-enoate?
The InChIKey is UJCVCBCBZKLPBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO2/c1-5-10-11(14(3,4)15)8-7-9-12(10)17-13(16)6-2/h6-9H,2,5H2,1,3-4H3.
What are the key properties of [3-(2-chloropropan-2-yl)-2-ethylphenyl] prop-2-enoate?
[3-(2-chloropropan-2-yl)-2-ethylphenyl] prop-2-enoate has a molecular weight of 252.74 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-chloropropan-2-yl)-2-ethylphenyl] prop-2-enoate is sourced from PubChem (CID 54355967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).