[2-methyl-4-(4-methylphenyl)phenyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate

C23H18Cl2O2 — CID 2445358

IUPAC[2-methyl-4-(4-methylphenyl)phenyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
SMILESCc1ccc(-c2ccc(OC(=O)/C=C/c3ccc(Cl)cc3Cl)c(C)c2)cc1
InChIInChI=1S/C23H18Cl2O2/c1-15-3-5-17(6-4-15)19-8-11-22(16(2)13-19)27-23(26)12-9-18-7-10-20(24)14-21(18)25/h3-14H,1-2H3/b12-9+
InChIKeyRPPYJCVWUPKADJ-FMIVXFBMSA-N
MW397.30 g/mol
LogP6.90
Rot. Bonds4

About [2-methyl-4-(4-methylphenyl)phenyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate

[2-methyl-4-(4-methylphenyl)phenyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate (PubChem CID 2445358) has the molecular formula C23H18Cl2O2 and a molecular weight of 397.30 g/mol. Its IUPAC name is [2-methyl-4-(4-methylphenyl)phenyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-methyl-4-(4-methylphenyl)phenyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
PubChem CID2445358
Molecular FormulaC23H18Cl2O2
Molecular Weight397.30 g/mol
Exact Mass396.07
IUPAC Name[2-methyl-4-(4-methylphenyl)phenyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
SMILESCc1ccc(-c2ccc(OC(=O)/C=C/c3ccc(Cl)cc3Cl)c(C)c2)cc1
InChIInChI=1S/C23H18Cl2O2/c1-15-3-5-17(6-4-15)19-8-11-22(16(2)13-19)27-23(26)12-9-18-7-10-20(24)14-21(18)25/h3-14H,1-2H3/b12-9+
InChIKeyRPPYJCVWUPKADJ-FMIVXFBMSA-N
XLogP6.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.30
LogP ≤ 56.90
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

(4-chloro-2-methylphenyl) (E)-3-(2-chlorophenyl)prop-2-enoate
CID 19172642
[2-methyl-4-(4-methylphenyl)phenyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 2444606
(2,6-dimethylphenyl) 3-(2,4-dichlorophenyl)prop-2-enoate
CID 723876
(E)-3-(2,4-dichlorophenyl)-N-[4-[4-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-3-methylphenyl]-2-methylphenyl]prop-2-enamide
CID 6015566
(4-chloro-2-methylphenyl) 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 720791
propyl 3-(2,4-dichlorophenyl)prop-2-enoate
CID 78907714
ethyl (E)-3-(2-chloro-4-methylphenyl)prop-2-enoate
CID 11064102
(4-chloro-2-methylphenyl) 3-(4-ethoxyphenyl)prop-2-enoate
CID 731144
(2,4-dichlorophenyl) 3-(4-methoxyphenyl)prop-2-enoate
CID 774847
1-(2,4-dichlorophenyl)pent-1-en-3-one
CID 142778018
(2,4-dimethylphenyl) (E)-3-(4-fluorophenyl)prop-2-enoate
CID 6128285
(2,4-dichlorophenyl) 3-(4-fluorophenyl)prop-2-enoate
CID 918157

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-(4-methylphenyl)phenyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate?
The IUPAC name of [2-methyl-4-(4-methylphenyl)phenyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate (CID 2445358) is [2-methyl-4-(4-methylphenyl)phenyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate.
What is the SMILES notation for [2-methyl-4-(4-methylphenyl)phenyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate?
The canonical SMILES for [2-methyl-4-(4-methylphenyl)phenyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate is Cc1ccc(-c2ccc(OC(=O)/C=C/c3ccc(Cl)cc3Cl)c(C)c2)cc1.
What is the InChIKey of [2-methyl-4-(4-methylphenyl)phenyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate?
The InChIKey is RPPYJCVWUPKADJ-FMIVXFBMSA-N. The full InChI is InChI=1S/C23H18Cl2O2/c1-15-3-5-17(6-4-15)19-8-11-22(16(2)13-19)27-23(26)12-9-18-7-10-20(24)14-21(18)25/h3-14H,1-2H3/b12-9+.
What are the key properties of [2-methyl-4-(4-methylphenyl)phenyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate?
[2-methyl-4-(4-methylphenyl)phenyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate has a molecular weight of 397.30 g/mol, XLogP of 6.90, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-(4-methylphenyl)phenyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate is sourced from PubChem (CID 2445358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).