[2-(2,3-dimethyl-6-propoxyphenyl)-3,4-dimethylphenyl] 2,4-dichlorobenzoate

C26H26Cl2O3 — CID 154928179

IUPAC[2-(2,3-dimethyl-6-propoxyphenyl)-3,4-dimethylphenyl] 2,4-dichlorobenzoate
SMILESCCCOc1ccc(C)c(C)c1-c1c(OC(=O)c2ccc(Cl)cc2Cl)ccc(C)c1C
InChIInChI=1S/C26H26Cl2O3/c1-6-13-30-22-11-7-15(2)17(4)24(22)25-18(5)16(3)8-12-23(25)31-26(29)20-10-9-19(27)14-21(20)28/h7-12,14H,6,13H2,1-5H3
InChIKeyZLNOGKWLXRPJSS-UHFFFAOYSA-N
MW457.40 g/mol
LogP7.90
Rot. Bonds6

About [2-(2,3-dimethyl-6-propoxyphenyl)-3,4-dimethylphenyl] 2,4-dichlorobenzoate

[2-(2,3-dimethyl-6-propoxyphenyl)-3,4-dimethylphenyl] 2,4-dichlorobenzoate (PubChem CID 154928179) has the molecular formula C26H26Cl2O3 and a molecular weight of 457.40 g/mol. Its IUPAC name is [2-(2,3-dimethyl-6-propoxyphenyl)-3,4-dimethylphenyl] 2,4-dichlorobenzoate.

Molecular Properties

Compound Name[2-(2,3-dimethyl-6-propoxyphenyl)-3,4-dimethylphenyl] 2,4-dichlorobenzoate
PubChem CID154928179
Molecular FormulaC26H26Cl2O3
Molecular Weight457.40 g/mol
Exact Mass456.13
IUPAC Name[2-(2,3-dimethyl-6-propoxyphenyl)-3,4-dimethylphenyl] 2,4-dichlorobenzoate
SMILESCCCOc1ccc(C)c(C)c1-c1c(OC(=O)c2ccc(Cl)cc2Cl)ccc(C)c1C
InChIInChI=1S/C26H26Cl2O3/c1-6-13-30-22-11-7-15(2)17(4)24(22)25-18(5)16(3)8-12-23(25)31-26(29)20-10-9-19(27)14-21(20)28/h7-12,14H,6,13H2,1-5H3
InChIKeyZLNOGKWLXRPJSS-UHFFFAOYSA-N
XLogP7.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.40
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(6-hydroxy-2,3-dimethylphenyl)-3,4-dimethylphenyl] 2,4,6-trichlorobenzoate
CID 162711731
5-chloro-2-propoxybenzoyl chloride
CID 12863236
2-(3-bromo-4-propoxybenzoyl)oxy-5-chlorobenzoic acid
CID 54855208
ethyl 2-chloro-4-propoxybenzoate
CID 82551799
(2-bromo-4-butan-2-ylphenyl) 2,4-dichlorobenzoate
CID 17187782
(2-methoxycarbonylphenyl) 2,4-dichlorobenzoate
CID 837741
methyl 2-butoxy-4-chlorobenzoate
CID 78846722
(3-bromo-4-propoxyphenyl)-(2,5-dichlorophenyl)methanone
CID 104656991
(2,4-dichlorophenyl)-(3-propoxyphenyl)methanone
CID 63492692
(5-chloro-2-propoxyphenyl)-piperidin-4-ylmethanone
CID 82550103
2,4-dichloro-N-(4-propoxyphenyl)benzamide
CID 4942968
propyl 2-amino-4-chlorobenzoate
CID 28690133

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dimethyl-6-propoxyphenyl)-3,4-dimethylphenyl] 2,4-dichlorobenzoate?
The IUPAC name of [2-(2,3-dimethyl-6-propoxyphenyl)-3,4-dimethylphenyl] 2,4-dichlorobenzoate (CID 154928179) is [2-(2,3-dimethyl-6-propoxyphenyl)-3,4-dimethylphenyl] 2,4-dichlorobenzoate.
What is the SMILES notation for [2-(2,3-dimethyl-6-propoxyphenyl)-3,4-dimethylphenyl] 2,4-dichlorobenzoate?
The canonical SMILES for [2-(2,3-dimethyl-6-propoxyphenyl)-3,4-dimethylphenyl] 2,4-dichlorobenzoate is CCCOc1ccc(C)c(C)c1-c1c(OC(=O)c2ccc(Cl)cc2Cl)ccc(C)c1C.
What is the InChIKey of [2-(2,3-dimethyl-6-propoxyphenyl)-3,4-dimethylphenyl] 2,4-dichlorobenzoate?
The InChIKey is ZLNOGKWLXRPJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2O3/c1-6-13-30-22-11-7-15(2)17(4)24(22)25-18(5)16(3)8-12-23(25)31-26(29)20-10-9-19(27)14-21(20)28/h7-12,14H,6,13H2,1-5H3.
What are the key properties of [2-(2,3-dimethyl-6-propoxyphenyl)-3,4-dimethylphenyl] 2,4-dichlorobenzoate?
[2-(2,3-dimethyl-6-propoxyphenyl)-3,4-dimethylphenyl] 2,4-dichlorobenzoate has a molecular weight of 457.40 g/mol, XLogP of 7.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dimethyl-6-propoxyphenyl)-3,4-dimethylphenyl] 2,4-dichlorobenzoate is sourced from PubChem (CID 154928179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).