(2-methyl-5-propan-2-ylphenyl) 4-chlorobenzoate

C17H17ClO2 — CID 836524

IUPAC(2-methyl-5-propan-2-ylphenyl) 4-chlorobenzoate
SMILESCc1ccc(C(C)C)cc1OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H17ClO2/c1-11(2)14-5-4-12(3)16(10-14)20-17(19)13-6-8-15(18)9-7-13/h4-11H,1-3H3
InChIKeyLDMBWBDQKPDYFW-UHFFFAOYSA-N
MW288.77 g/mol
LogP4.99
Rot. Bonds3

About (2-methyl-5-propan-2-ylphenyl) 4-chlorobenzoate

(2-methyl-5-propan-2-ylphenyl) 4-chlorobenzoate (PubChem CID 836524) has the molecular formula C17H17ClO2 and a molecular weight of 288.77 g/mol. Its IUPAC name is (2-methyl-5-propan-2-ylphenyl) 4-chlorobenzoate.

Molecular Properties

Compound Name(2-methyl-5-propan-2-ylphenyl) 4-chlorobenzoate
PubChem CID836524
Molecular FormulaC17H17ClO2
Molecular Weight288.77 g/mol
Exact Mass288.09
IUPAC Name(2-methyl-5-propan-2-ylphenyl) 4-chlorobenzoate
SMILESCc1ccc(C(C)C)cc1OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H17ClO2/c1-11(2)14-5-4-12(3)16(10-14)20-17(19)13-6-8-15(18)9-7-13/h4-11H,1-3H3
InChIKeyLDMBWBDQKPDYFW-UHFFFAOYSA-N
XLogP4.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.77
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2-methyl-5-propan-2-ylphenyl) hydrogen carbonate
CID 165362768
[2-ethoxy-4-[[[2-(2-methyl-5-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 5218667
N-[2-(4-chlorophenyl)ethyl]-2-(2-methyl-5-propan-2-ylphenoxy)acetamide
CID 18293065
(2-bromo-4-butan-2-ylphenyl) 4-chlorobenzoate
CID 17187784
(2-methyl-5-propan-2-ylphenyl) 2-aminoacetate;hydrochloride
CID 140833472
(3,5-dimethylphenyl) 4-propan-2-ylbenzoate
CID 1406526
(3,4-dimethylphenyl) 4-chlorobenzoate
CID 723826
(7-oxo-3-propan-2-ylcyclohepta-1,3,5-trien-1-yl) 4-methylbenzoate
CID 171426443
(3,4-dimethylphenyl) 4-chlorobenzoate;methane
CID 159732966
[2-(2-methyl-5-propan-2-ylphenoxy)-2-oxoethyl] 3,5-dihydroxybenzoate
CID 177377379
(2-tert-butyl-4-methylphenyl) 4-propan-2-ylbenzoate
CID 2071946
4-chloro-2-(2-methyl-5-propan-2-ylphenoxy)benzaldehyde
CID 114844853

Frequently Asked Questions

What is the IUPAC name of (2-methyl-5-propan-2-ylphenyl) 4-chlorobenzoate?
The IUPAC name of (2-methyl-5-propan-2-ylphenyl) 4-chlorobenzoate (CID 836524) is (2-methyl-5-propan-2-ylphenyl) 4-chlorobenzoate.
What is the SMILES notation for (2-methyl-5-propan-2-ylphenyl) 4-chlorobenzoate?
The canonical SMILES for (2-methyl-5-propan-2-ylphenyl) 4-chlorobenzoate is Cc1ccc(C(C)C)cc1OC(=O)c1ccc(Cl)cc1.
What is the InChIKey of (2-methyl-5-propan-2-ylphenyl) 4-chlorobenzoate?
The InChIKey is LDMBWBDQKPDYFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO2/c1-11(2)14-5-4-12(3)16(10-14)20-17(19)13-6-8-15(18)9-7-13/h4-11H,1-3H3.
What are the key properties of (2-methyl-5-propan-2-ylphenyl) 4-chlorobenzoate?
(2-methyl-5-propan-2-ylphenyl) 4-chlorobenzoate has a molecular weight of 288.77 g/mol, XLogP of 4.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-5-propan-2-ylphenyl) 4-chlorobenzoate is sourced from PubChem (CID 836524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).