[4-tert-butyl-2-(1-ethoxy-1-oxohexan-2-yl)-6-methylphenyl] 3-chlorobenzoate

C26H33ClO4 — CID 140733860

IUPAC[4-tert-butyl-2-(1-ethoxy-1-oxohexan-2-yl)-6-methylphenyl] 3-chlorobenzoate
SMILESCCCCC(C(=O)OCC)c1cc(C(C)(C)C)cc(C)c1OC(=O)c1cccc(Cl)c1
InChIInChI=1S/C26H33ClO4/c1-7-9-13-21(25(29)30-8-2)22-16-19(26(4,5)6)14-17(3)23(22)31-24(28)18-11-10-12-20(27)15-18/h10-12,14-16,21H,7-9,13H2,1-6H3
InChIKeyISYQURBCVCRALD-UHFFFAOYSA-N
MW445.00 g/mol
LogP7.00
Rot. Bonds8

About [4-tert-butyl-2-(1-ethoxy-1-oxohexan-2-yl)-6-methylphenyl] 3-chlorobenzoate

[4-tert-butyl-2-(1-ethoxy-1-oxohexan-2-yl)-6-methylphenyl] 3-chlorobenzoate (PubChem CID 140733860) has the molecular formula C26H33ClO4 and a molecular weight of 445.00 g/mol. Its IUPAC name is [4-tert-butyl-2-(1-ethoxy-1-oxohexan-2-yl)-6-methylphenyl] 3-chlorobenzoate.

Molecular Properties

Compound Name[4-tert-butyl-2-(1-ethoxy-1-oxohexan-2-yl)-6-methylphenyl] 3-chlorobenzoate
PubChem CID140733860
Molecular FormulaC26H33ClO4
Molecular Weight445.00 g/mol
Exact Mass444.21
IUPAC Name[4-tert-butyl-2-(1-ethoxy-1-oxohexan-2-yl)-6-methylphenyl] 3-chlorobenzoate
SMILESCCCCC(C(=O)OCC)c1cc(C(C)(C)C)cc(C)c1OC(=O)c1cccc(Cl)c1
InChIInChI=1S/C26H33ClO4/c1-7-9-13-21(25(29)30-8-2)22-16-19(26(4,5)6)14-17(3)23(22)31-24(28)18-11-10-12-20(27)15-18/h10-12,14-16,21H,7-9,13H2,1-6H3
InChIKeyISYQURBCVCRALD-UHFFFAOYSA-N
XLogP7.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.00
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2,4-ditert-butyl-6-(1-ethoxy-1-oxohexan-2-yl)phenyl] benzoate
CID 140733902
[2-(1-ethoxy-4-methyl-1-oxopentan-2-yl)-6-methyl-4-(2-methylbutan-2-yl)phenyl] benzoate
CID 140733912
(4-carbamoyl-2,6-dimethylphenyl) 3-chlorobenzoate
CID 129452366
ethyl 2-(2-chlorophenyl)hexanoate
CID 142202893
ethyl 2-[(3-tert-butylphenyl)methyl]-3-(3-chlorophenyl)-3-oxopropanoate
CID 22261940
[4-tert-butyl-2-(4-ethoxy-3-methyl-4-oxobutan-2-yl)-6-methylphenyl] 4-propylbenzoate
CID 90015479
[2-(5-ethoxy-4-methyl-5-oxopentan-2-yl)-4,6-di(propan-2-yl)phenyl] 3-chlorobenzoate
CID 90015310
octyl 3-chlorobenzoate
CID 527808
(1-ethoxy-3,3-dimethylbutan-2-yl) 3-chlorobenzoate
CID 71145130
ethyl 2-[1-(3-chlorophenyl)-1-hydroxyethyl]pentanoate
CID 83042781
propyl 3-(3-chlorobenzoyl)oxybenzoate
CID 17169663
3-chlorobenzenecarboperoxoic acid;methanamine
CID 172721776

Frequently Asked Questions

What is the IUPAC name of [4-tert-butyl-2-(1-ethoxy-1-oxohexan-2-yl)-6-methylphenyl] 3-chlorobenzoate?
The IUPAC name of [4-tert-butyl-2-(1-ethoxy-1-oxohexan-2-yl)-6-methylphenyl] 3-chlorobenzoate (CID 140733860) is [4-tert-butyl-2-(1-ethoxy-1-oxohexan-2-yl)-6-methylphenyl] 3-chlorobenzoate.
What is the SMILES notation for [4-tert-butyl-2-(1-ethoxy-1-oxohexan-2-yl)-6-methylphenyl] 3-chlorobenzoate?
The canonical SMILES for [4-tert-butyl-2-(1-ethoxy-1-oxohexan-2-yl)-6-methylphenyl] 3-chlorobenzoate is CCCCC(C(=O)OCC)c1cc(C(C)(C)C)cc(C)c1OC(=O)c1cccc(Cl)c1.
What is the InChIKey of [4-tert-butyl-2-(1-ethoxy-1-oxohexan-2-yl)-6-methylphenyl] 3-chlorobenzoate?
The InChIKey is ISYQURBCVCRALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClO4/c1-7-9-13-21(25(29)30-8-2)22-16-19(26(4,5)6)14-17(3)23(22)31-24(28)18-11-10-12-20(27)15-18/h10-12,14-16,21H,7-9,13H2,1-6H3.
What are the key properties of [4-tert-butyl-2-(1-ethoxy-1-oxohexan-2-yl)-6-methylphenyl] 3-chlorobenzoate?
[4-tert-butyl-2-(1-ethoxy-1-oxohexan-2-yl)-6-methylphenyl] 3-chlorobenzoate has a molecular weight of 445.00 g/mol, XLogP of 7.00, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-tert-butyl-2-(1-ethoxy-1-oxohexan-2-yl)-6-methylphenyl] 3-chlorobenzoate is sourced from PubChem (CID 140733860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).