(2,6-dimethylphenyl) 3-(2,4-dichlorophenyl)prop-2-enoate

C17H14Cl2O2 — CID 723876

IUPAC(2,6-dimethylphenyl) 3-(2,4-dichlorophenyl)prop-2-enoate
SMILESCc1cccc(C)c1OC(=O)C=Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C17H14Cl2O2/c1-11-4-3-5-12(2)17(11)21-16(20)9-7-13-6-8-14(18)10-15(13)19/h3-10H,1-2H3
InChIKeySUQLVZKKGRZVPW-UHFFFAOYSA-N
MW321.20 g/mol
LogP5.23
Rot. Bonds3

About (2,6-dimethylphenyl) 3-(2,4-dichlorophenyl)prop-2-enoate

(2,6-dimethylphenyl) 3-(2,4-dichlorophenyl)prop-2-enoate (PubChem CID 723876) has the molecular formula C17H14Cl2O2 and a molecular weight of 321.20 g/mol. Its IUPAC name is (2,6-dimethylphenyl) 3-(2,4-dichlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name(2,6-dimethylphenyl) 3-(2,4-dichlorophenyl)prop-2-enoate
PubChem CID723876
Molecular FormulaC17H14Cl2O2
Molecular Weight321.20 g/mol
Exact Mass320.04
IUPAC Name(2,6-dimethylphenyl) 3-(2,4-dichlorophenyl)prop-2-enoate
SMILESCc1cccc(C)c1OC(=O)C=Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C17H14Cl2O2/c1-11-4-3-5-12(2)17(11)21-16(20)9-7-13-6-8-14(18)10-15(13)19/h3-10H,1-2H3
InChIKeySUQLVZKKGRZVPW-UHFFFAOYSA-N
XLogP5.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.20
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-methyl-4-(4-methylphenyl)phenyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 2445358
(4-chloro-2-methylphenyl) (E)-3-(2-chlorophenyl)prop-2-enoate
CID 19172642
(2,6-dimethylphenyl) (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 734263
propyl 3-(2,4-dichlorophenyl)prop-2-enoate
CID 78907714
(1-oxo-1-phenylpropan-2-yl) 3-(2,4-dichlorophenyl)prop-2-enoate
CID 3431323
(E)-3-(2,4-dichlorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 7784056
3-(2,4-dichlorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 78541367
(2-chloro-6-fluorophenyl)methyl 3-(2,4-dichlorophenyl)prop-2-enoate
CID 3610173
1-(2,4-dichlorophenyl)pent-1-en-3-one
CID 142778018
(3,4,5-trimethoxyphenyl)methyl (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 9095597
(2,6-dimethylphenyl) (E)-3-(5-bromo-2-ethoxyphenyl)prop-2-enoate
CID 19185323
3-(2,4-dichlorophenyl)-N-[3-[3-(2,4-dichlorophenyl)prop-2-enoylamino]phenyl]prop-2-enamide
CID 3487324

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl) 3-(2,4-dichlorophenyl)prop-2-enoate?
The IUPAC name of (2,6-dimethylphenyl) 3-(2,4-dichlorophenyl)prop-2-enoate (CID 723876) is (2,6-dimethylphenyl) 3-(2,4-dichlorophenyl)prop-2-enoate.
What is the SMILES notation for (2,6-dimethylphenyl) 3-(2,4-dichlorophenyl)prop-2-enoate?
The canonical SMILES for (2,6-dimethylphenyl) 3-(2,4-dichlorophenyl)prop-2-enoate is Cc1cccc(C)c1OC(=O)C=Cc1ccc(Cl)cc1Cl.
What is the InChIKey of (2,6-dimethylphenyl) 3-(2,4-dichlorophenyl)prop-2-enoate?
The InChIKey is SUQLVZKKGRZVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2O2/c1-11-4-3-5-12(2)17(11)21-16(20)9-7-13-6-8-14(18)10-15(13)19/h3-10H,1-2H3.
What are the key properties of (2,6-dimethylphenyl) 3-(2,4-dichlorophenyl)prop-2-enoate?
(2,6-dimethylphenyl) 3-(2,4-dichlorophenyl)prop-2-enoate has a molecular weight of 321.20 g/mol, XLogP of 5.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylphenyl) 3-(2,4-dichlorophenyl)prop-2-enoate is sourced from PubChem (CID 723876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).