(3-methyl-5-propan-2-ylphenyl) 3,5-dichlorobenzoate

C17H16Cl2O2 — CID 2445360

IUPAC(3-methyl-5-propan-2-ylphenyl) 3,5-dichlorobenzoate
SMILESCc1cc(OC(=O)c2cc(Cl)cc(Cl)c2)cc(C(C)C)c1
InChIInChI=1S/C17H16Cl2O2/c1-10(2)12-4-11(3)5-16(8-12)21-17(20)13-6-14(18)9-15(19)7-13/h4-10H,1-3H3
InChIKeyMAVFVTNQDODYED-UHFFFAOYSA-N
MW323.22 g/mol
LogP5.64
Rot. Bonds3

About (3-methyl-5-propan-2-ylphenyl) 3,5-dichlorobenzoate

(3-methyl-5-propan-2-ylphenyl) 3,5-dichlorobenzoate (PubChem CID 2445360) has the molecular formula C17H16Cl2O2 and a molecular weight of 323.22 g/mol. Its IUPAC name is (3-methyl-5-propan-2-ylphenyl) 3,5-dichlorobenzoate.

Molecular Properties

Compound Name(3-methyl-5-propan-2-ylphenyl) 3,5-dichlorobenzoate
PubChem CID2445360
Molecular FormulaC17H16Cl2O2
Molecular Weight323.22 g/mol
Exact Mass322.05
IUPAC Name(3-methyl-5-propan-2-ylphenyl) 3,5-dichlorobenzoate
SMILESCc1cc(OC(=O)c2cc(Cl)cc(Cl)c2)cc(C(C)C)c1
InChIInChI=1S/C17H16Cl2O2/c1-10(2)12-4-11(3)5-16(8-12)21-17(20)13-6-14(18)9-15(19)7-13/h4-10H,1-3H3
InChIKeyMAVFVTNQDODYED-UHFFFAOYSA-N
XLogP5.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.22
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3-methyl-5-propan-2-ylphenyl) 3,5-dichlorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3,5-dimethylphenyl) 4-propan-2-ylbenzoate
CID 1406526
(3-methyl-5-propan-2-ylphenyl) N-methylcarbamate
CID 23447077
(4-propan-2-yloxycarbonylphenyl) 3,5-dichlorobenzoate
CID 17160934
(3-methyl-5-propan-2-ylphenyl) 4-amino-2-hydroxybenzoate
CID 21148127
1-but-2-en-2-yloxy-3-methyl-5-propan-2-ylbenzene
CID 57053042
(3-methoxy-5-methylphenyl) 3,5-dimethoxybenzoate
CID 596736
(4-methylphenyl) 4-propan-2-ylbenzoate
CID 1406523
propan-2-yl 3,5-dichlorobenzoate
CID 60642653
4-(3,5-dichlorobenzoyl)oxybenzoic acid
CID 54854175
1-(3-methyl-5-propan-2-ylphenoxy)pentan-2-one
CID 62044718
bis(4-propan-2-ylphenyl) benzene-1,3-dicarboxylate
CID 91739884
4-(3-methyl-5-propan-2-ylphenoxy)pentan-2-one
CID 64697542

Frequently Asked Questions

What is the IUPAC name of (3-methyl-5-propan-2-ylphenyl) 3,5-dichlorobenzoate?
The IUPAC name of (3-methyl-5-propan-2-ylphenyl) 3,5-dichlorobenzoate (CID 2445360) is (3-methyl-5-propan-2-ylphenyl) 3,5-dichlorobenzoate.
What is the SMILES notation for (3-methyl-5-propan-2-ylphenyl) 3,5-dichlorobenzoate?
The canonical SMILES for (3-methyl-5-propan-2-ylphenyl) 3,5-dichlorobenzoate is Cc1cc(OC(=O)c2cc(Cl)cc(Cl)c2)cc(C(C)C)c1.
What is the InChIKey of (3-methyl-5-propan-2-ylphenyl) 3,5-dichlorobenzoate?
The InChIKey is MAVFVTNQDODYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2O2/c1-10(2)12-4-11(3)5-16(8-12)21-17(20)13-6-14(18)9-15(19)7-13/h4-10H,1-3H3.
What are the key properties of (3-methyl-5-propan-2-ylphenyl) 3,5-dichlorobenzoate?
(3-methyl-5-propan-2-ylphenyl) 3,5-dichlorobenzoate has a molecular weight of 323.22 g/mol, XLogP of 5.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-5-propan-2-ylphenyl) 3,5-dichlorobenzoate is sourced from PubChem (CID 2445360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).