propan-2-yl 4-(4-chlorobutanoyloxy)benzoate

C14H17ClO4 — CID 69126293

IUPACpropan-2-yl 4-(4-chlorobutanoyloxy)benzoate
SMILESCC(C)OC(=O)c1ccc(OC(=O)CCCCl)cc1
InChIInChI=1S/C14H17ClO4/c1-10(2)18-14(17)11-5-7-12(8-6-11)19-13(16)4-3-9-15/h5-8,10H,3-4,9H2,1-2H3
InChIKeyMWTVMRXEOFAHOP-UHFFFAOYSA-N
MW284.74 g/mol
LogP3.18
Rot. Bonds6

About propan-2-yl 4-(4-chlorobutanoyloxy)benzoate

propan-2-yl 4-(4-chlorobutanoyloxy)benzoate (PubChem CID 69126293) has the molecular formula C14H17ClO4 and a molecular weight of 284.74 g/mol. Its IUPAC name is propan-2-yl 4-(4-chlorobutanoyloxy)benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-(4-chlorobutanoyloxy)benzoate
PubChem CID69126293
Molecular FormulaC14H17ClO4
Molecular Weight284.74 g/mol
Exact Mass284.08
IUPAC Namepropan-2-yl 4-(4-chlorobutanoyloxy)benzoate
SMILESCC(C)OC(=O)c1ccc(OC(=O)CCCCl)cc1
InChIInChI=1S/C14H17ClO4/c1-10(2)18-14(17)11-5-7-12(8-6-11)19-13(16)4-3-9-15/h5-8,10H,3-4,9H2,1-2H3
InChIKeyMWTVMRXEOFAHOP-UHFFFAOYSA-N
XLogP3.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(5-chloropentanoyloxy)benzoate
CID 69126414
propan-2-yl 4-pentanoyloxybenzoate
CID 91478566
(4-propan-2-ylphenyl) 4-chlorobutanoate
CID 54792701
propan-2-yl 4-(3-chloropropyl)benzoate
CID 133056117
(4-propan-2-yloxycarbonylphenyl) 4-ethoxybenzoate
CID 17160880
(4-tert-butylphenyl) 4-chlorobutanoate
CID 54792710
propan-2-yl 4-(4-propan-2-yloxycarbonylphenoxy)benzoate
CID 142863752
[4-(4-propan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 101077333
propan-2-yl 4-benzoyloxybenzoate
CID 17160844
1-O-methyl 4-O-[4-(4-propan-2-yloxycarbonylbenzoyl)oxyphenyl] benzene-1,4-dicarboxylate
CID 142623829
propan-2-yl 4-[2-(2,4-dichlorophenoxy)acetyl]oxybenzoate
CID 17160841
bis(4-propan-2-yloxyphenyl) hexanedioate
CID 4299383

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(4-chlorobutanoyloxy)benzoate?
The IUPAC name of propan-2-yl 4-(4-chlorobutanoyloxy)benzoate (CID 69126293) is propan-2-yl 4-(4-chlorobutanoyloxy)benzoate.
What is the SMILES notation for propan-2-yl 4-(4-chlorobutanoyloxy)benzoate?
The canonical SMILES for propan-2-yl 4-(4-chlorobutanoyloxy)benzoate is CC(C)OC(=O)c1ccc(OC(=O)CCCCl)cc1.
What is the InChIKey of propan-2-yl 4-(4-chlorobutanoyloxy)benzoate?
The InChIKey is MWTVMRXEOFAHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO4/c1-10(2)18-14(17)11-5-7-12(8-6-11)19-13(16)4-3-9-15/h5-8,10H,3-4,9H2,1-2H3.
What are the key properties of propan-2-yl 4-(4-chlorobutanoyloxy)benzoate?
propan-2-yl 4-(4-chlorobutanoyloxy)benzoate has a molecular weight of 284.74 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(4-chlorobutanoyloxy)benzoate is sourced from PubChem (CID 69126293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).