(1-chloro-1-phenylpropan-2-yl) 2-methylprop-2-enoate

C13H15ClO2 — CID 174771336

IUPAC(1-chloro-1-phenylpropan-2-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)C(Cl)c1ccccc1
InChIInChI=1S/C13H15ClO2/c1-9(2)13(15)16-10(3)12(14)11-7-5-4-6-8-11/h4-8,10,12H,1H2,2-3H3
InChIKeyUARXJVUIBZBMMH-UHFFFAOYSA-N
MW238.71 g/mol
LogP3.47
Rot. Bonds4

About (1-chloro-1-phenylpropan-2-yl) 2-methylprop-2-enoate

(1-chloro-1-phenylpropan-2-yl) 2-methylprop-2-enoate (PubChem CID 174771336) has the molecular formula C13H15ClO2 and a molecular weight of 238.71 g/mol. Its IUPAC name is (1-chloro-1-phenylpropan-2-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(1-chloro-1-phenylpropan-2-yl) 2-methylprop-2-enoate
PubChem CID174771336
Molecular FormulaC13H15ClO2
Molecular Weight238.71 g/mol
Exact Mass238.08
IUPAC Name(1-chloro-1-phenylpropan-2-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)C(Cl)c1ccccc1
InChIInChI=1S/C13H15ClO2/c1-9(2)13(15)16-10(3)12(14)11-7-5-4-6-8-11/h4-8,10,12H,1H2,2-3H3
InChIKeyUARXJVUIBZBMMH-UHFFFAOYSA-N
XLogP3.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.71
LogP ≤ 53.47
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'}

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Related Compounds

(1-amino-1-phenylpropan-2-yl) 2-methylprop-2-enoate;hydrochloride
CID 173341701
[1-(diethylamino)-1-phenylpropan-2-yl] 2-methylprop-2-enoate
CID 175089651
ethane-1,2-diol;1-phenylethyl 2-methylprop-2-enoate
CID 22590329
benzene;propan-2-yl 2-methylprop-2-enoate
CID 174524984
[(2R,3R)-3-(2-methylprop-2-enoyloxy)butan-2-yl] 2-methylprop-2-enoate
CID 91001649
2-methyl-4-phenylpent-2-enoic acid;1-phenylethyl 2-methylprop-2-enoate
CID 161398992
1-phenylpropan-2-yl 2-methylprop-2-enoate
CID 68742666
1-[4-[hydroxy(phenoxy)phosphoryl]oxyphenyl]ethyl 2-methylprop-2-enoate
CID 141489646
1,3-dibenzhydryloxypropan-2-yl 2-methylprop-2-enoate
CID 175128575
(1-acetyloxy-2-phenoxyethyl) 2-methylprop-2-enoate
CID 21390095
(2-nitro-1-phenylethyl) 2-methylprop-2-enoate
CID 70388318
1-(4-phenylphenoxy)ethyl 2-methylprop-2-enoate
CID 19828999

Frequently Asked Questions

What is the IUPAC name of (1-chloro-1-phenylpropan-2-yl) 2-methylprop-2-enoate?
The IUPAC name of (1-chloro-1-phenylpropan-2-yl) 2-methylprop-2-enoate (CID 174771336) is (1-chloro-1-phenylpropan-2-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (1-chloro-1-phenylpropan-2-yl) 2-methylprop-2-enoate?
The canonical SMILES for (1-chloro-1-phenylpropan-2-yl) 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)C(Cl)c1ccccc1.
What is the InChIKey of (1-chloro-1-phenylpropan-2-yl) 2-methylprop-2-enoate?
The InChIKey is UARXJVUIBZBMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO2/c1-9(2)13(15)16-10(3)12(14)11-7-5-4-6-8-11/h4-8,10,12H,1H2,2-3H3.
What are the key properties of (1-chloro-1-phenylpropan-2-yl) 2-methylprop-2-enoate?
(1-chloro-1-phenylpropan-2-yl) 2-methylprop-2-enoate has a molecular weight of 238.71 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-chloro-1-phenylpropan-2-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 174771336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).