(4-propan-2-ylphenyl) 4-chlorobutanoate

C13H17ClO2 — CID 54792701

IUPAC(4-propan-2-ylphenyl) 4-chlorobutanoate
SMILESCC(C)c1ccc(OC(=O)CCCCl)cc1
InChIInChI=1S/C13H17ClO2/c1-10(2)11-5-7-12(8-6-11)16-13(15)4-3-9-14/h5-8,10H,3-4,9H2,1-2H3
InChIKeyVZSJRZQELOWJTH-UHFFFAOYSA-N
MW240.73 g/mol
LogP3.73
Rot. Bonds5

About (4-propan-2-ylphenyl) 4-chlorobutanoate

(4-propan-2-ylphenyl) 4-chlorobutanoate (PubChem CID 54792701) has the molecular formula C13H17ClO2 and a molecular weight of 240.73 g/mol. Its IUPAC name is (4-propan-2-ylphenyl) 4-chlorobutanoate.

Molecular Properties

Compound Name(4-propan-2-ylphenyl) 4-chlorobutanoate
PubChem CID54792701
Molecular FormulaC13H17ClO2
Molecular Weight240.73 g/mol
Exact Mass240.09
IUPAC Name(4-propan-2-ylphenyl) 4-chlorobutanoate
SMILESCC(C)c1ccc(OC(=O)CCCCl)cc1
InChIInChI=1S/C13H17ClO2/c1-10(2)11-5-7-12(8-6-11)16-13(15)4-3-9-14/h5-8,10H,3-4,9H2,1-2H3
InChIKeyVZSJRZQELOWJTH-UHFFFAOYSA-N
XLogP3.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 4-(4-chlorobutanoyloxy)benzoate
CID 69126293
(4-propan-2-ylphenyl) 6-propan-2-yloxyhexanoate
CID 59344671
(4-tert-butylphenyl) 4-chlorobutanoate
CID 54792710
4-O-(3,5-dimethylphenyl) 1-O-(4-propan-2-ylphenyl) butanedioate
CID 91733730
1-O-octyl 10-O-(4-propan-2-ylphenyl) decanedioate
CID 91715578
4-O-(3,5-difluorophenyl) 1-O-(4-propan-2-ylphenyl) butanedioate
CID 91715583
propan-2-yl 4-(5-chloropentanoyloxy)benzoate
CID 69126414
naphthalen-2-yl 4-chlorobutanoate
CID 532367
10-O-propan-2-yl 1-O-[4-[2-(4-propan-2-ylphenyl)propan-2-yl]phenyl] decanedioate
CID 174271350
bis(4-propan-2-yloxyphenyl) hexanedioate
CID 4299383
[3-(4-chlorobutanoyloxy)phenyl] 4-chlorobutanoate
CID 46863601
(4-chloro-3,5-dimethylphenyl) 4-chlorobutanoate
CID 54792702

Frequently Asked Questions

What is the IUPAC name of (4-propan-2-ylphenyl) 4-chlorobutanoate?
The IUPAC name of (4-propan-2-ylphenyl) 4-chlorobutanoate (CID 54792701) is (4-propan-2-ylphenyl) 4-chlorobutanoate.
What is the SMILES notation for (4-propan-2-ylphenyl) 4-chlorobutanoate?
The canonical SMILES for (4-propan-2-ylphenyl) 4-chlorobutanoate is CC(C)c1ccc(OC(=O)CCCCl)cc1.
What is the InChIKey of (4-propan-2-ylphenyl) 4-chlorobutanoate?
The InChIKey is VZSJRZQELOWJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO2/c1-10(2)11-5-7-12(8-6-11)16-13(15)4-3-9-14/h5-8,10H,3-4,9H2,1-2H3.
What are the key properties of (4-propan-2-ylphenyl) 4-chlorobutanoate?
(4-propan-2-ylphenyl) 4-chlorobutanoate has a molecular weight of 240.73 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propan-2-ylphenyl) 4-chlorobutanoate is sourced from PubChem (CID 54792701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).