[4-tert-butyl-2-(4-ethoxy-3-methyl-4-oxobutan-2-yl)-6-methylphenyl] 4-propylbenzoate

C28H38O4 — CID 90015479

IUPAC[4-tert-butyl-2-(4-ethoxy-3-methyl-4-oxobutan-2-yl)-6-methylphenyl] 4-propylbenzoate
SMILESCCCc1ccc(C(=O)Oc2c(C)cc(C(C)(C)C)cc2C(C)C(C)C(=O)OCC)cc1
InChIInChI=1S/C28H38O4/c1-9-11-21-12-14-22(15-13-21)27(30)32-25-18(3)16-23(28(6,7)8)17-24(25)19(4)20(5)26(29)31-10-2/h12-17,19-20H,9-11H2,1-8H3
InChIKeyXZQMOYMZFXQDQT-UHFFFAOYSA-N
MW438.61 g/mol
LogP6.77
Rot. Bonds8

About [4-tert-butyl-2-(4-ethoxy-3-methyl-4-oxobutan-2-yl)-6-methylphenyl] 4-propylbenzoate

[4-tert-butyl-2-(4-ethoxy-3-methyl-4-oxobutan-2-yl)-6-methylphenyl] 4-propylbenzoate (PubChem CID 90015479) has the molecular formula C28H38O4 and a molecular weight of 438.61 g/mol. Its IUPAC name is [4-tert-butyl-2-(4-ethoxy-3-methyl-4-oxobutan-2-yl)-6-methylphenyl] 4-propylbenzoate.

Molecular Properties

Compound Name[4-tert-butyl-2-(4-ethoxy-3-methyl-4-oxobutan-2-yl)-6-methylphenyl] 4-propylbenzoate
PubChem CID90015479
Molecular FormulaC28H38O4
Molecular Weight438.61 g/mol
Exact Mass438.28
IUPAC Name[4-tert-butyl-2-(4-ethoxy-3-methyl-4-oxobutan-2-yl)-6-methylphenyl] 4-propylbenzoate
SMILESCCCc1ccc(C(=O)Oc2c(C)cc(C(C)(C)C)cc2C(C)C(C)C(=O)OCC)cc1
InChIInChI=1S/C28H38O4/c1-9-11-21-12-14-22(15-13-21)27(30)32-25-18(3)16-23(28(6,7)8)17-24(25)19(4)20(5)26(29)31-10-2/h12-17,19-20H,9-11H2,1-8H3
InChIKeyXZQMOYMZFXQDQT-UHFFFAOYSA-N
XLogP6.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.61
LogP ≤ 56.77
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-4-methyl-1-oxopentan-2-yl)-6-methylphenyl] 4-ethylbenzoate
CID 140733837
[4-tert-butyl-2-(ethoxycarbonylamino)-6-methylphenyl] 4-propylbenzoate
CID 134520082
[2-(1-ethoxy-3-methyl-1-oxobutan-2-yl)-4,6-dimethylphenyl] 4-butylbenzoate
CID 90015583
[2-(1-ethoxy-4-methyl-1-oxopentan-2-yl)-6-methyl-4-(2-methylbutan-2-yl)phenyl] benzoate
CID 140733912
O-ethyl 5-tert-butyl-3-methyl-2-(4-propylbenzoyl)benzenecarbothioate
CID 142771295
[4-tert-butyl-2-(1-ethoxy-1-oxohexan-2-yl)-6-methylphenyl] 3-chlorobenzoate
CID 140733860
2-[2,6-dimethyl-4-[(2R,3R)-3-methyl-4-oxo-4-(4-propylphenyl)butan-2-yl]phenoxy]-2-methylpropanoic acid
CID 138649664
(4-ethoxycarbonylphenyl) 4-(4-propylphenyl)benzoate
CID 59917202
[2,4-ditert-butyl-6-(1-ethoxy-1-oxohexan-2-yl)phenyl] benzoate
CID 140733902
[2-(2-ethoxy-2-oxoethyl)-4,6-dimethylphenyl] 4-butylbenzoate
CID 140733854
3-amino-2-methyl-1-(4-propylphenyl)butan-1-one
CID 116612122
[3-(difluoromethyl)-2-fluoro-4-methylphenyl] 4-propylbenzoate
CID 58953490

Frequently Asked Questions

What is the IUPAC name of [4-tert-butyl-2-(4-ethoxy-3-methyl-4-oxobutan-2-yl)-6-methylphenyl] 4-propylbenzoate?
The IUPAC name of [4-tert-butyl-2-(4-ethoxy-3-methyl-4-oxobutan-2-yl)-6-methylphenyl] 4-propylbenzoate (CID 90015479) is [4-tert-butyl-2-(4-ethoxy-3-methyl-4-oxobutan-2-yl)-6-methylphenyl] 4-propylbenzoate.
What is the SMILES notation for [4-tert-butyl-2-(4-ethoxy-3-methyl-4-oxobutan-2-yl)-6-methylphenyl] 4-propylbenzoate?
The canonical SMILES for [4-tert-butyl-2-(4-ethoxy-3-methyl-4-oxobutan-2-yl)-6-methylphenyl] 4-propylbenzoate is CCCc1ccc(C(=O)Oc2c(C)cc(C(C)(C)C)cc2C(C)C(C)C(=O)OCC)cc1.
What is the InChIKey of [4-tert-butyl-2-(4-ethoxy-3-methyl-4-oxobutan-2-yl)-6-methylphenyl] 4-propylbenzoate?
The InChIKey is XZQMOYMZFXQDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O4/c1-9-11-21-12-14-22(15-13-21)27(30)32-25-18(3)16-23(28(6,7)8)17-24(25)19(4)20(5)26(29)31-10-2/h12-17,19-20H,9-11H2,1-8H3.
What are the key properties of [4-tert-butyl-2-(4-ethoxy-3-methyl-4-oxobutan-2-yl)-6-methylphenyl] 4-propylbenzoate?
[4-tert-butyl-2-(4-ethoxy-3-methyl-4-oxobutan-2-yl)-6-methylphenyl] 4-propylbenzoate has a molecular weight of 438.61 g/mol, XLogP of 6.77, 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-(4-ethoxy-3-methyl-4-oxobutan-2-yl)-6-methylphenyl] 4-propylbenzoate is sourced from PubChem (CID 90015479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).