2-(4-chlorophenyl)propan-2-yl 3-methyl-4-propan-2-ylbenzoate

C20H23ClO2 — CID 130400032

IUPAC2-(4-chlorophenyl)propan-2-yl 3-methyl-4-propan-2-ylbenzoate
SMILESCc1cc(C(=O)OC(C)(C)c2ccc(Cl)cc2)ccc1C(C)C
InChIInChI=1S/C20H23ClO2/c1-13(2)18-11-6-15(12-14(18)3)19(22)23-20(4,5)16-7-9-17(21)10-8-16/h6-13H,1-5H3
InChIKeyBHWANWKYDKGZOV-UHFFFAOYSA-N
MW330.86 g/mol
LogP5.86
Rot. Bonds4

About 2-(4-chlorophenyl)propan-2-yl 3-methyl-4-propan-2-ylbenzoate

2-(4-chlorophenyl)propan-2-yl 3-methyl-4-propan-2-ylbenzoate (PubChem CID 130400032) has the molecular formula C20H23ClO2 and a molecular weight of 330.86 g/mol. Its IUPAC name is 2-(4-chlorophenyl)propan-2-yl 3-methyl-4-propan-2-ylbenzoate.

Molecular Properties

Compound Name2-(4-chlorophenyl)propan-2-yl 3-methyl-4-propan-2-ylbenzoate
PubChem CID130400032
Molecular FormulaC20H23ClO2
Molecular Weight330.86 g/mol
Exact Mass330.14
IUPAC Name2-(4-chlorophenyl)propan-2-yl 3-methyl-4-propan-2-ylbenzoate
SMILESCc1cc(C(=O)OC(C)(C)c2ccc(Cl)cc2)ccc1C(C)C
InChIInChI=1S/C20H23ClO2/c1-13(2)18-11-6-15(12-14(18)3)19(22)23-20(4,5)16-7-9-17(21)10-8-16/h6-13H,1-5H3
InChIKeyBHWANWKYDKGZOV-UHFFFAOYSA-N
XLogP5.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.86
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(5-chloro-3-pyridinyl) 3-methyl-4-propan-2-ylbenzoate
CID 145367175
3-methyl-N,4-di(propan-2-yl)benzamide
CID 59515405
1-(3-methyl-4-propan-2-ylphenyl)ethanone
CID 89071977
2-(4-chlorophenyl)propan-2-yl acetate
CID 23447101
4-chloro-2-methyl-1-propan-2-ylbenzene;hydrogen peroxide
CID 175483234
3-methyl-4-propan-2-ylbenzohydrazide
CID 130427973
methyl 4-(1-iodoethyl)-3-methylbenzoate
CID 167035642
N-ethyl-3-methyl-4-propan-2-ylbenzamide
CID 58969990
2-(2-ethoxyethoxy)ethyl 3-methyl-4-propan-2-ylbenzoate
CID 130428070
bis[2-(4-chlorophenyl)propan-2-yl] propanedioate;2-(4-chlorophenyl)propan-2-ol;propanedioic acid
CID 157385921
2-(4-chlorophenyl)propan-2-yl 2-aminoacetate
CID 175017464
(1-methylpiperidin-4-yl) 3-methyl-4-propan-2-ylbenzoate
CID 130399843

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)propan-2-yl 3-methyl-4-propan-2-ylbenzoate?
The IUPAC name of 2-(4-chlorophenyl)propan-2-yl 3-methyl-4-propan-2-ylbenzoate (CID 130400032) is 2-(4-chlorophenyl)propan-2-yl 3-methyl-4-propan-2-ylbenzoate.
What is the SMILES notation for 2-(4-chlorophenyl)propan-2-yl 3-methyl-4-propan-2-ylbenzoate?
The canonical SMILES for 2-(4-chlorophenyl)propan-2-yl 3-methyl-4-propan-2-ylbenzoate is Cc1cc(C(=O)OC(C)(C)c2ccc(Cl)cc2)ccc1C(C)C.
What is the InChIKey of 2-(4-chlorophenyl)propan-2-yl 3-methyl-4-propan-2-ylbenzoate?
The InChIKey is BHWANWKYDKGZOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClO2/c1-13(2)18-11-6-15(12-14(18)3)19(22)23-20(4,5)16-7-9-17(21)10-8-16/h6-13H,1-5H3.
What are the key properties of 2-(4-chlorophenyl)propan-2-yl 3-methyl-4-propan-2-ylbenzoate?
2-(4-chlorophenyl)propan-2-yl 3-methyl-4-propan-2-ylbenzoate has a molecular weight of 330.86 g/mol, XLogP of 5.86, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)propan-2-yl 3-methyl-4-propan-2-ylbenzoate is sourced from PubChem (CID 130400032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).