[(3-chlorophenyl)-(4-chlorophenyl)methyl] 2-methylprop-2-enoate

C17H14Cl2O2 — CID 89393374

IUPAC[(3-chlorophenyl)-(4-chlorophenyl)methyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(c1ccc(Cl)cc1)c1cccc(Cl)c1
InChIInChI=1S/C17H14Cl2O2/c1-11(2)17(20)21-16(12-6-8-14(18)9-7-12)13-4-3-5-15(19)10-13/h3-10,16H,1H2,2H3
InChIKeyPHMBBKKMCRKACG-UHFFFAOYSA-N
MW321.20 g/mol
LogP5.20
Rot. Bonds4

About [(3-chlorophenyl)-(4-chlorophenyl)methyl] 2-methylprop-2-enoate

[(3-chlorophenyl)-(4-chlorophenyl)methyl] 2-methylprop-2-enoate (PubChem CID 89393374) has the molecular formula C17H14Cl2O2 and a molecular weight of 321.20 g/mol. Its IUPAC name is [(3-chlorophenyl)-(4-chlorophenyl)methyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(3-chlorophenyl)-(4-chlorophenyl)methyl] 2-methylprop-2-enoate
PubChem CID89393374
Molecular FormulaC17H14Cl2O2
Molecular Weight321.20 g/mol
Exact Mass320.04
IUPAC Name[(3-chlorophenyl)-(4-chlorophenyl)methyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(c1ccc(Cl)cc1)c1cccc(Cl)c1
InChIInChI=1S/C17H14Cl2O2/c1-11(2)17(20)21-16(12-6-8-14(18)9-7-12)13-4-3-5-15(19)10-13/h3-10,16H,1H2,2H3
InChIKeyPHMBBKKMCRKACG-UHFFFAOYSA-N
XLogP5.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.20
LogP ≤ 55.20
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

[(4-chlorophenyl)-(3-methoxyphenyl)methyl] 2-methylprop-2-enoate
CID 89393349
[(3-fluoro-4-methoxyphenyl)-phenylmethyl] 2-methylprop-2-enoate
CID 122698695
bis[3-(trifluoromethyl)phenyl]methyl 2-methylprop-2-enoate
CID 89393334
benzhydryl (2R)-2-(3-chlorophenyl)butanoate
CID 25198719
propan-2-yl 2-amino-2-(3-chlorophenyl)acetate
CID 141482559
methyl 2-[(S)-(3-chlorophenyl)-fluoromethyl]prop-2-enoate
CID 125474605
[(3-chlorophenyl)-phenylmethyl] 2,2,3,3,4,4,4-heptafluorobutanoate
CID 101487808
1-(3-chlorophenyl)ethyl carbamate
CID 121415275
1,3-dibenzhydryloxypropan-2-yl 2-methylprop-2-enoate
CID 175128575
[(4-fluorophenyl)-(4-methoxyphenyl)methyl] 2-methylprop-2-enoate
CID 89393354
2-(3-chlorophenyl)-3-oxobutanoic acid
CID 118537968
ethane-1,2-diol;1-phenylethyl 2-methylprop-2-enoate
CID 22590329

Frequently Asked Questions

What is the IUPAC name of [(3-chlorophenyl)-(4-chlorophenyl)methyl] 2-methylprop-2-enoate?
The IUPAC name of [(3-chlorophenyl)-(4-chlorophenyl)methyl] 2-methylprop-2-enoate (CID 89393374) is [(3-chlorophenyl)-(4-chlorophenyl)methyl] 2-methylprop-2-enoate.
What is the SMILES notation for [(3-chlorophenyl)-(4-chlorophenyl)methyl] 2-methylprop-2-enoate?
The canonical SMILES for [(3-chlorophenyl)-(4-chlorophenyl)methyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(c1ccc(Cl)cc1)c1cccc(Cl)c1.
What is the InChIKey of [(3-chlorophenyl)-(4-chlorophenyl)methyl] 2-methylprop-2-enoate?
The InChIKey is PHMBBKKMCRKACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2O2/c1-11(2)17(20)21-16(12-6-8-14(18)9-7-12)13-4-3-5-15(19)10-13/h3-10,16H,1H2,2H3.
What are the key properties of [(3-chlorophenyl)-(4-chlorophenyl)methyl] 2-methylprop-2-enoate?
[(3-chlorophenyl)-(4-chlorophenyl)methyl] 2-methylprop-2-enoate has a molecular weight of 321.20 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-chlorophenyl)-(4-chlorophenyl)methyl] 2-methylprop-2-enoate is sourced from PubChem (CID 89393374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).