[3-tert-butyl-4-(4-ethylbenzoyl)oxyphenyl] 4-ethylbenzoate;ethane

C32H42O4 — CID 91445499

IUPAC[3-tert-butyl-4-(4-ethylbenzoyl)oxyphenyl] 4-ethylbenzoate;ethane
SMILESCC.CC.CCc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(CC)cc3)c(C(C)(C)C)c2)cc1
InChIInChI=1S/C28H30O4.2C2H6/c1-6-19-8-12-21(13-9-19)26(29)31-23-16-17-25(24(18-23)28(3,4)5)32-27(30)22-14-10-20(7-2)11-15-22;2*1-2/h8-18H,6-7H2,1-5H3;2*1-2H3
InChIKeySVEMJHRMDAJDNQ-UHFFFAOYSA-N
MW490.68 g/mol
LogP8.60
Rot. Bonds6

About [3-tert-butyl-4-(4-ethylbenzoyl)oxyphenyl] 4-ethylbenzoate;ethane

[3-tert-butyl-4-(4-ethylbenzoyl)oxyphenyl] 4-ethylbenzoate;ethane (PubChem CID 91445499) has the molecular formula C32H42O4 and a molecular weight of 490.68 g/mol. Its IUPAC name is [3-tert-butyl-4-(4-ethylbenzoyl)oxyphenyl] 4-ethylbenzoate;ethane.

Molecular Properties

Compound Name[3-tert-butyl-4-(4-ethylbenzoyl)oxyphenyl] 4-ethylbenzoate;ethane
PubChem CID91445499
Molecular FormulaC32H42O4
Molecular Weight490.68 g/mol
Exact Mass490.31
IUPAC Name[3-tert-butyl-4-(4-ethylbenzoyl)oxyphenyl] 4-ethylbenzoate;ethane
SMILESCC.CC.CCc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(CC)cc3)c(C(C)(C)C)c2)cc1
InChIInChI=1S/C28H30O4.2C2H6/c1-6-19-8-12-21(13-9-19)26(29)31-23-16-17-25(24(18-23)28(3,4)5)32-27(30)22-14-10-20(7-2)11-15-22;2*1-2/h8-18H,6-7H2,1-5H3;2*1-2H3
InChIKeySVEMJHRMDAJDNQ-UHFFFAOYSA-N
XLogP8.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.68
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-tert-butyl-4-(4-ethylbenzoyl)oxyphenyl] 4-ethylbenzoate;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-tert-butyl-4-ethylphenyl) benzoate
CID 146420995
[6-(4-ethylbenzoyl)oxynaphthalen-2-yl] 4-ethylbenzoate
CID 59281890
(4-methoxy-3-methylphenyl) 4-ethylbenzoate
CID 145123252
[3-tert-butyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 134352408
(4-bromo-2-tert-butylphenyl) 4-propoxybenzoate
CID 17074476
(4-bromo-2-tert-butylphenyl) 4-propan-2-yloxybenzoate
CID 17074482
(4-ethyl-3-fluorophenyl) 4-ethylbenzoate
CID 22089451
[4-(4-methoxybenzoyl)oxyphenyl] 4-ethylbenzoate
CID 118103231
(6-bromonaphthalen-2-yl) 4-ethylbenzoate
CID 4038314
(4-ethylphenyl) 4-chlorobenzoate
CID 695931
[4-[2-[4-(4-ethylbenzoyl)oxyphenyl]-1,1,1-trifluoropropan-2-yl]phenyl] 4-ethylbenzoate
CID 58309030
(4-bromo-2-tert-butylphenyl) 4-methylbenzoate
CID 17074458

Frequently Asked Questions

What is the IUPAC name of [3-tert-butyl-4-(4-ethylbenzoyl)oxyphenyl] 4-ethylbenzoate;ethane?
The IUPAC name of [3-tert-butyl-4-(4-ethylbenzoyl)oxyphenyl] 4-ethylbenzoate;ethane (CID 91445499) is [3-tert-butyl-4-(4-ethylbenzoyl)oxyphenyl] 4-ethylbenzoate;ethane.
What is the SMILES notation for [3-tert-butyl-4-(4-ethylbenzoyl)oxyphenyl] 4-ethylbenzoate;ethane?
The canonical SMILES for [3-tert-butyl-4-(4-ethylbenzoyl)oxyphenyl] 4-ethylbenzoate;ethane is CC.CC.CCc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(CC)cc3)c(C(C)(C)C)c2)cc1.
What is the InChIKey of [3-tert-butyl-4-(4-ethylbenzoyl)oxyphenyl] 4-ethylbenzoate;ethane?
The InChIKey is SVEMJHRMDAJDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O4.2C2H6/c1-6-19-8-12-21(13-9-19)26(29)31-23-16-17-25(24(18-23)28(3,4)5)32-27(30)22-14-10-20(7-2)11-15-22;2*1-2/h8-18H,6-7H2,1-5H3;2*1-2H3.
What are the key properties of [3-tert-butyl-4-(4-ethylbenzoyl)oxyphenyl] 4-ethylbenzoate;ethane?
[3-tert-butyl-4-(4-ethylbenzoyl)oxyphenyl] 4-ethylbenzoate;ethane has a molecular weight of 490.68 g/mol, XLogP of 8.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-tert-butyl-4-(4-ethylbenzoyl)oxyphenyl] 4-ethylbenzoate;ethane is sourced from PubChem (CID 91445499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).