propan-2-yl 3-(2-chloroethyl)-2,4-diethyl-6-hydroxybenzoate

C16H23ClO3 — CID 11243483

IUPACpropan-2-yl 3-(2-chloroethyl)-2,4-diethyl-6-hydroxybenzoate
SMILESCCc1cc(O)c(C(=O)OC(C)C)c(CC)c1CCCl
InChIInChI=1S/C16H23ClO3/c1-5-11-9-14(18)15(16(19)20-10(3)4)12(6-2)13(11)7-8-17/h9-10,18H,5-8H2,1-4H3
InChIKeyVEECUQXZHMNUQF-UHFFFAOYSA-N
MW298.81 g/mol
LogP3.86
Rot. Bonds6

About propan-2-yl 3-(2-chloroethyl)-2,4-diethyl-6-hydroxybenzoate

propan-2-yl 3-(2-chloroethyl)-2,4-diethyl-6-hydroxybenzoate (PubChem CID 11243483) has the molecular formula C16H23ClO3 and a molecular weight of 298.81 g/mol. Its IUPAC name is propan-2-yl 3-(2-chloroethyl)-2,4-diethyl-6-hydroxybenzoate.

Molecular Properties

Compound Namepropan-2-yl 3-(2-chloroethyl)-2,4-diethyl-6-hydroxybenzoate
PubChem CID11243483
Molecular FormulaC16H23ClO3
Molecular Weight298.81 g/mol
Exact Mass298.13
IUPAC Namepropan-2-yl 3-(2-chloroethyl)-2,4-diethyl-6-hydroxybenzoate
SMILESCCc1cc(O)c(C(=O)OC(C)C)c(CC)c1CCCl
InChIInChI=1S/C16H23ClO3/c1-5-11-9-14(18)15(16(19)20-10(3)4)12(6-2)13(11)7-8-17/h9-10,18H,5-8H2,1-4H3
InChIKeyVEECUQXZHMNUQF-UHFFFAOYSA-N
XLogP3.86
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.81
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyethyl 3-(2-chloroethyl)-2,4-diethyl-6-hydroxybenzoate
CID 11771428
3,4-diethyl-2,6-dihydroxybenzoic acid
CID 141390426
methyl 3-(2-chloroethyl)-4-ethyl-6-hydroxy-2-thiophen-2-ylbenzoate
CID 102392506
propan-2-yl 2-chloro-5-ethyl-4-fluorobenzoate
CID 143725945
dipropan-2-yl 3,4,5,6-tetrachlorobenzene-1,2-dicarboxylate
CID 87817981
propan-2-yl 2-ethyl-4-methylbenzoate
CID 143066074
1-(2,4-diethyl-3-fluoro-6-hydroxyphenyl)ethanone
CID 102273469
propan-2-yl 5-(5-ethyl-2-hydroxybenzoyl)-2-hydroxybenzoate
CID 139223343
propan-2-yl 2-ethyl-4-propan-2-yloxybenzoate
CID 82552007
propan-2-yl 4-(3-chloropropyl)benzoate
CID 133056117
propan-2-yl 4-bromo-2-ethylbenzoate
CID 22568988
propan-2-yl 4-ethylbenzoate
CID 583760

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-(2-chloroethyl)-2,4-diethyl-6-hydroxybenzoate?
The IUPAC name of propan-2-yl 3-(2-chloroethyl)-2,4-diethyl-6-hydroxybenzoate (CID 11243483) is propan-2-yl 3-(2-chloroethyl)-2,4-diethyl-6-hydroxybenzoate.
What is the SMILES notation for propan-2-yl 3-(2-chloroethyl)-2,4-diethyl-6-hydroxybenzoate?
The canonical SMILES for propan-2-yl 3-(2-chloroethyl)-2,4-diethyl-6-hydroxybenzoate is CCc1cc(O)c(C(=O)OC(C)C)c(CC)c1CCCl.
What is the InChIKey of propan-2-yl 3-(2-chloroethyl)-2,4-diethyl-6-hydroxybenzoate?
The InChIKey is VEECUQXZHMNUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClO3/c1-5-11-9-14(18)15(16(19)20-10(3)4)12(6-2)13(11)7-8-17/h9-10,18H,5-8H2,1-4H3.
What are the key properties of propan-2-yl 3-(2-chloroethyl)-2,4-diethyl-6-hydroxybenzoate?
propan-2-yl 3-(2-chloroethyl)-2,4-diethyl-6-hydroxybenzoate has a molecular weight of 298.81 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-(2-chloroethyl)-2,4-diethyl-6-hydroxybenzoate is sourced from PubChem (CID 11243483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).