[2-(5-ethoxy-4-methyl-5-oxopentan-2-yl)-4,6-di(propan-2-yl)phenyl] 3-chlorobenzoate

C27H35ClO4 — CID 90015310

IUPAC[2-(5-ethoxy-4-methyl-5-oxopentan-2-yl)-4,6-di(propan-2-yl)phenyl] 3-chlorobenzoate
SMILESCCOC(=O)C(C)CC(C)c1cc(C(C)C)cc(C(C)C)c1OC(=O)c1cccc(Cl)c1
InChIInChI=1S/C27H35ClO4/c1-8-31-26(29)19(7)12-18(6)24-15-21(16(2)3)14-23(17(4)5)25(24)32-27(30)20-10-9-11-22(28)13-20/h9-11,13-19H,8,12H2,1-7H3
InChIKeySCOYYRGOJHGSHF-UHFFFAOYSA-N
MW459.03 g/mol
LogP7.50
Rot. Bonds9

About [2-(5-ethoxy-4-methyl-5-oxopentan-2-yl)-4,6-di(propan-2-yl)phenyl] 3-chlorobenzoate

[2-(5-ethoxy-4-methyl-5-oxopentan-2-yl)-4,6-di(propan-2-yl)phenyl] 3-chlorobenzoate (PubChem CID 90015310) has the molecular formula C27H35ClO4 and a molecular weight of 459.03 g/mol. Its IUPAC name is [2-(5-ethoxy-4-methyl-5-oxopentan-2-yl)-4,6-di(propan-2-yl)phenyl] 3-chlorobenzoate.

Molecular Properties

Compound Name[2-(5-ethoxy-4-methyl-5-oxopentan-2-yl)-4,6-di(propan-2-yl)phenyl] 3-chlorobenzoate
PubChem CID90015310
Molecular FormulaC27H35ClO4
Molecular Weight459.03 g/mol
Exact Mass458.22
IUPAC Name[2-(5-ethoxy-4-methyl-5-oxopentan-2-yl)-4,6-di(propan-2-yl)phenyl] 3-chlorobenzoate
SMILESCCOC(=O)C(C)CC(C)c1cc(C(C)C)cc(C(C)C)c1OC(=O)c1cccc(Cl)c1
InChIInChI=1S/C27H35ClO4/c1-8-31-26(29)19(7)12-18(6)24-15-21(16(2)3)14-23(17(4)5)25(24)32-27(30)20-10-9-11-22(28)13-20/h9-11,13-19H,8,12H2,1-7H3
InChIKeySCOYYRGOJHGSHF-UHFFFAOYSA-N
XLogP7.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.03
LogP ≤ 57.50
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

[4-tert-butyl-2-(1-ethoxy-1-oxohexan-2-yl)-6-methylphenyl] 3-chlorobenzoate
CID 140733860
(4-carbamoyl-2,6-dimethylphenyl) 3-chlorobenzoate
CID 129452366
ethyl 2-[(3-chlorophenyl)-hydroxymethyl]-3-methylbutanoate
CID 62396786
propyl 3-(3-chlorobenzoyl)oxybenzoate
CID 17169663
(3-chlorophenyl) 3-chlorobenzoate
CID 15128068
4-methylpentan-2-yl 3-chlorobenzoate
CID 91716229
(4-ethylphenyl) 3-chlorobenzoate
CID 7314075
1-ethoxypropan-2-yl 3-chlorobenzoate
CID 71145006
2-propoxyethyl 3-chlorobenzoate
CID 71145499
ethyl (3S)-3-amino-3-(3-chlorophenyl)-2-fluoropropanoate
CID 171246110
octyl 3-chlorobenzoate
CID 527808
(3-chlorophenyl) 2-methylpentanoate
CID 78777176

Frequently Asked Questions

What is the IUPAC name of [2-(5-ethoxy-4-methyl-5-oxopentan-2-yl)-4,6-di(propan-2-yl)phenyl] 3-chlorobenzoate?
The IUPAC name of [2-(5-ethoxy-4-methyl-5-oxopentan-2-yl)-4,6-di(propan-2-yl)phenyl] 3-chlorobenzoate (CID 90015310) is [2-(5-ethoxy-4-methyl-5-oxopentan-2-yl)-4,6-di(propan-2-yl)phenyl] 3-chlorobenzoate.
What is the SMILES notation for [2-(5-ethoxy-4-methyl-5-oxopentan-2-yl)-4,6-di(propan-2-yl)phenyl] 3-chlorobenzoate?
The canonical SMILES for [2-(5-ethoxy-4-methyl-5-oxopentan-2-yl)-4,6-di(propan-2-yl)phenyl] 3-chlorobenzoate is CCOC(=O)C(C)CC(C)c1cc(C(C)C)cc(C(C)C)c1OC(=O)c1cccc(Cl)c1.
What is the InChIKey of [2-(5-ethoxy-4-methyl-5-oxopentan-2-yl)-4,6-di(propan-2-yl)phenyl] 3-chlorobenzoate?
The InChIKey is SCOYYRGOJHGSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClO4/c1-8-31-26(29)19(7)12-18(6)24-15-21(16(2)3)14-23(17(4)5)25(24)32-27(30)20-10-9-11-22(28)13-20/h9-11,13-19H,8,12H2,1-7H3.
What are the key properties of [2-(5-ethoxy-4-methyl-5-oxopentan-2-yl)-4,6-di(propan-2-yl)phenyl] 3-chlorobenzoate?
[2-(5-ethoxy-4-methyl-5-oxopentan-2-yl)-4,6-di(propan-2-yl)phenyl] 3-chlorobenzoate has a molecular weight of 459.03 g/mol, XLogP of 7.50, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-ethoxy-4-methyl-5-oxopentan-2-yl)-4,6-di(propan-2-yl)phenyl] 3-chlorobenzoate is sourced from PubChem (CID 90015310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).