methyl (E)-2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)prop-2-enoate

C16H11Cl3O2 — CID 58952572

IUPACmethyl (E)-2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)prop-2-enoate
SMILESCOC(=O)/C(=C/c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1
InChIInChI=1S/C16H11Cl3O2/c1-21-16(20)14(10-2-5-12(17)6-3-10)8-11-4-7-13(18)9-15(11)19/h2-9H,1H3/b14-8+
InChIKeyPUILSJQUKLCZCX-RIYZIHGNSA-N
MW341.62 g/mol
LogP5.36
Rot. Bonds3

About methyl (E)-2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)prop-2-enoate

methyl (E)-2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)prop-2-enoate (PubChem CID 58952572) has the molecular formula C16H11Cl3O2 and a molecular weight of 341.62 g/mol. Its IUPAC name is methyl (E)-2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)prop-2-enoate
PubChem CID58952572
Molecular FormulaC16H11Cl3O2
Molecular Weight341.62 g/mol
Exact Mass339.98
IUPAC Namemethyl (E)-2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)prop-2-enoate
SMILESCOC(=O)/C(=C/c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1
InChIInChI=1S/C16H11Cl3O2/c1-21-16(20)14(10-2-5-12(17)6-3-10)8-11-4-7-13(18)9-15(11)19/h2-9H,1H3/b14-8+
InChIKeyPUILSJQUKLCZCX-RIYZIHGNSA-N
XLogP5.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.62
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z)-2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 67271124
(Z)-3-(2,4-dichlorophenyl)-2-phenylprop-2-enoic acid
CID 43132115
methyl (E)-3-(3-chlorophenyl)-2-phenylprop-2-enoate
CID 25192532
methyl (Z)-3-(2,4-dichlorophenyl)-2-(trifluoromethylsulfanyl)prop-2-enoate
CID 122232586
(Z)-3-(2,4-dichlorophenyl)-2-(4-methoxy-2-methylphenyl)prop-2-enoic acid
CID 83954749
(Z)-3-(2,4-dichlorophenyl)-2-(3-fluoro-4-methylphenyl)prop-2-enoic acid
CID 83954746
(Z)-3-(2,4-dichlorophenyl)-2-(2-methoxyphenyl)prop-2-enoic acid
CID 83954743
methyl (E)-2-(2,4-dichlorophenyl)-3-(dimethylamino)prop-2-enoate
CID 127255917
2,4-dichloro-1-(2,2-difluoroethenyl)benzene
CID 101499085
3-(2-chlorophenyl)-N-[(2,4-dichlorophenyl)methyl]-2-phenylprop-2-enamide
CID 4191533
[(E)-4-(2,4-dichlorophenyl)-3-(4-methoxybenzoyl)but-3-enyl] acetate
CID 118736219
(E)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoic acid
CID 6209843

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)prop-2-enoate?
The IUPAC name of methyl (E)-2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)prop-2-enoate (CID 58952572) is methyl (E)-2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)prop-2-enoate.
What is the SMILES notation for methyl (E)-2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)prop-2-enoate?
The canonical SMILES for methyl (E)-2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)prop-2-enoate is COC(=O)/C(=C/c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1.
What is the InChIKey of methyl (E)-2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)prop-2-enoate?
The InChIKey is PUILSJQUKLCZCX-RIYZIHGNSA-N. The full InChI is InChI=1S/C16H11Cl3O2/c1-21-16(20)14(10-2-5-12(17)6-3-10)8-11-4-7-13(18)9-15(11)19/h2-9H,1H3/b14-8+.
What are the key properties of methyl (E)-2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)prop-2-enoate?
methyl (E)-2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)prop-2-enoate has a molecular weight of 341.62 g/mol, XLogP of 5.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)prop-2-enoate is sourced from PubChem (CID 58952572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).