(3,5-dichloro-4-methylphenyl) 2-propan-2-yloxybenzoate

C17H16Cl2O3 — CID 23013103

IUPAC(3,5-dichloro-4-methylphenyl) 2-propan-2-yloxybenzoate
SMILESCc1c(Cl)cc(OC(=O)c2ccccc2OC(C)C)cc1Cl
InChIInChI=1S/C17H16Cl2O3/c1-10(2)21-16-7-5-4-6-13(16)17(20)22-12-8-14(18)11(3)15(19)9-12/h4-10H,1-3H3
InChIKeyASPSIOASTBKMBN-UHFFFAOYSA-N
MW339.22 g/mol
LogP5.31
Rot. Bonds4

About (3,5-dichloro-4-methylphenyl) 2-propan-2-yloxybenzoate

(3,5-dichloro-4-methylphenyl) 2-propan-2-yloxybenzoate (PubChem CID 23013103) has the molecular formula C17H16Cl2O3 and a molecular weight of 339.22 g/mol. Its IUPAC name is (3,5-dichloro-4-methylphenyl) 2-propan-2-yloxybenzoate.

Molecular Properties

Compound Name(3,5-dichloro-4-methylphenyl) 2-propan-2-yloxybenzoate
PubChem CID23013103
Molecular FormulaC17H16Cl2O3
Molecular Weight339.22 g/mol
Exact Mass338.05
IUPAC Name(3,5-dichloro-4-methylphenyl) 2-propan-2-yloxybenzoate
SMILESCc1c(Cl)cc(OC(=O)c2ccccc2OC(C)C)cc1Cl
InChIInChI=1S/C17H16Cl2O3/c1-10(2)21-16-7-5-4-6-13(16)17(20)22-12-8-14(18)11(3)15(19)9-12/h4-10H,1-3H3
InChIKeyASPSIOASTBKMBN-UHFFFAOYSA-N
XLogP5.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.22
LogP ≤ 55.31
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

(3,5-dichloro-4-methylphenyl) 2-ethoxybenzoate
CID 23011363
(2,4-dibromo-6-methylphenyl) 2-propan-2-yloxybenzoate
CID 23013091
(3-chloro-4-methylphenyl) 5-bromo-2-propan-2-yloxybenzoate
CID 23013215
2-propan-2-yloxybenzoyl chloride
CID 15921914
naphthalen-1-yl 2-propan-2-yloxybenzoate
CID 23013102
[3-(2-methoxyethoxycarbonyl)phenyl] 2-propan-2-yloxybenzoate
CID 17170897
[4-acetyl-3,5-bis[(2-chlorobenzoyl)oxy]phenyl] 2-chlorobenzoate
CID 5314949
phenyl 5-bromo-2-propan-2-yloxybenzoate
CID 23013210
N-(3-chloro-4-methylphenyl)-2-propan-2-yloxybenzamide
CID 17045551
carbonic acid;bis(2-propan-2-yloxybenzoic acid)
CID 66629297
phenyl 2-(1-hydroxypropoxy)benzoate
CID 70565841
2,2,2-trichloro-1-(2-propan-2-yloxyphenyl)ethanone
CID 146008297

Frequently Asked Questions

What is the IUPAC name of (3,5-dichloro-4-methylphenyl) 2-propan-2-yloxybenzoate?
The IUPAC name of (3,5-dichloro-4-methylphenyl) 2-propan-2-yloxybenzoate (CID 23013103) is (3,5-dichloro-4-methylphenyl) 2-propan-2-yloxybenzoate.
What is the SMILES notation for (3,5-dichloro-4-methylphenyl) 2-propan-2-yloxybenzoate?
The canonical SMILES for (3,5-dichloro-4-methylphenyl) 2-propan-2-yloxybenzoate is Cc1c(Cl)cc(OC(=O)c2ccccc2OC(C)C)cc1Cl.
What is the InChIKey of (3,5-dichloro-4-methylphenyl) 2-propan-2-yloxybenzoate?
The InChIKey is ASPSIOASTBKMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2O3/c1-10(2)21-16-7-5-4-6-13(16)17(20)22-12-8-14(18)11(3)15(19)9-12/h4-10H,1-3H3.
What are the key properties of (3,5-dichloro-4-methylphenyl) 2-propan-2-yloxybenzoate?
(3,5-dichloro-4-methylphenyl) 2-propan-2-yloxybenzoate has a molecular weight of 339.22 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dichloro-4-methylphenyl) 2-propan-2-yloxybenzoate is sourced from PubChem (CID 23013103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).