1-O-[4-[2-(4-butan-2-yl-3-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl] 4-O-(2-methylbutan-2-yl) benzene-1,4-dicarboxylate

C34H36F6O4 — CID 89190420

IUPAC1-O-[4-[2-(4-butan-2-yl-3-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl] 4-O-(2-methylbutan-2-yl) benzene-1,4-dicarboxylate
SMILESCCC(C)c1ccc(C(c2ccc(OC(=O)c3ccc(C(=O)OC(C)(C)CC)cc3)c(C)c2)(C(F)(F)F)C(F)(F)F)cc1C
InChIInChI=1S/C34H36F6O4/c1-8-20(3)27-16-14-25(18-21(27)4)32(33(35,36)37,34(38,39)40)26-15-17-28(22(5)19-26)43-29(41)23-10-12-24(13-11-23)30(42)44-31(6,7)9-2/h10-20H,8-9H2,1-7H3
InChIKeyNBTBRAFAZIJIBO-UHFFFAOYSA-N
MW622.65 g/mol
LogP9.79
Rot. Bonds9

About 1-O-[4-[2-(4-butan-2-yl-3-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl] 4-O-(2-methylbutan-2-yl) benzene-1,4-dicarboxylate

1-O-[4-[2-(4-butan-2-yl-3-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl] 4-O-(2-methylbutan-2-yl) benzene-1,4-dicarboxylate (PubChem CID 89190420) has the molecular formula C34H36F6O4 and a molecular weight of 622.65 g/mol. Its IUPAC name is 1-O-[4-[2-(4-butan-2-yl-3-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl] 4-O-(2-methylbutan-2-yl) benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-[4-[2-(4-butan-2-yl-3-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl] 4-O-(2-methylbutan-2-yl) benzene-1,4-dicarboxylate
PubChem CID89190420
Molecular FormulaC34H36F6O4
Molecular Weight622.65 g/mol
Exact Mass622.25
IUPAC Name1-O-[4-[2-(4-butan-2-yl-3-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl] 4-O-(2-methylbutan-2-yl) benzene-1,4-dicarboxylate
SMILESCCC(C)c1ccc(C(c2ccc(OC(=O)c3ccc(C(=O)OC(C)(C)CC)cc3)c(C)c2)(C(F)(F)F)C(F)(F)F)cc1C
InChIInChI=1S/C34H36F6O4/c1-8-20(3)27-16-14-25(18-21(27)4)32(33(35,36)37,34(38,39)40)26-15-17-28(22(5)19-26)43-29(41)23-10-12-24(13-11-23)30(42)44-31(6,7)9-2/h10-20H,8-9H2,1-7H3
InChIKeyNBTBRAFAZIJIBO-UHFFFAOYSA-N
XLogP9.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.65
LogP ≤ 59.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-O-[4-[2-(4-butan-2-yl-3-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl] 4-O-(2-methylbutan-2-yl) benzene-1,4-dicarboxylate with MolForge

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Related Compounds

2-methylbutan-2-yl 4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-methylbutan-2-yloxycarbonyl)phenyl]propan-2-yl]benzoate
CID 170068358
methyl 4-butan-2-yl-3-methylbenzoate
CID 164538422
2-methylbutan-2-yl 6-butan-2-ylnaphthalene-2-carboxylate
CID 170192932
[2-methyl-4-[1-[3-methyl-4-(3-methylpentan-3-yloxy)phenyl]ethyl]phenyl] 4-(4-butan-2-ylphenoxy)benzoate
CID 139319727
1-O-[4-[[4-butan-2-yl-3-[(Z)-but-2-enyl]phenyl]methyl]-2-prop-2-enylphenyl] 3-O-(2-methylbutan-2-yl) benzene-1,3-dicarboxylate
CID 89190455
[4-[1-[2,5-dimethyl-4-(3-methylpentan-3-yl)phenyl]ethyl]-2,5-dimethylphenyl] 4-[4-(3-methylpentan-3-yloxycarbonyl)phenyl]benzoate
CID 89190421
[4-[2-[4-[1-[4-[4-[2-(4-ethoxy-3-methylphenyl)propan-2-yl]-2-methylphenoxy]carbonylphenyl]-2-methyl-1-oxopropan-2-yl]oxy-3-methylphenyl]propan-2-yl]-2-methylphenyl] 3-(2-methylbutanoyl)benzoate
CID 163421553
[4-[2-(4-tert-butylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] 4-(4-butan-2-yloxycarbonylphenyl)benzoate
CID 89190479
(4-butan-2-yl-3-methylphenyl)-methyliodanuidylmethanone
CID 165142649
2-(4-fluoro-3-hydroxyphenyl)propan-2-yl 4-butan-2-ylbenzoate
CID 170374088
[2-methyl-4-[1-[3-methyl-4-(3-methylpentan-3-yl)phenyl]ethyl]phenyl] 4-(4-propan-2-yloxycarbonylphenyl)benzoate
CID 89190505
propyl 4-[1,1,1,3,3,3-hexafluoro-2-(4-propoxycarbonylphenyl)propan-2-yl]benzoate
CID 139710752

Frequently Asked Questions

What is the IUPAC name of 1-O-[4-[2-(4-butan-2-yl-3-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl] 4-O-(2-methylbutan-2-yl) benzene-1,4-dicarboxylate?
The IUPAC name of 1-O-[4-[2-(4-butan-2-yl-3-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl] 4-O-(2-methylbutan-2-yl) benzene-1,4-dicarboxylate (CID 89190420) is 1-O-[4-[2-(4-butan-2-yl-3-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl] 4-O-(2-methylbutan-2-yl) benzene-1,4-dicarboxylate.
What is the SMILES notation for 1-O-[4-[2-(4-butan-2-yl-3-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl] 4-O-(2-methylbutan-2-yl) benzene-1,4-dicarboxylate?
The canonical SMILES for 1-O-[4-[2-(4-butan-2-yl-3-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl] 4-O-(2-methylbutan-2-yl) benzene-1,4-dicarboxylate is CCC(C)c1ccc(C(c2ccc(OC(=O)c3ccc(C(=O)OC(C)(C)CC)cc3)c(C)c2)(C(F)(F)F)C(F)(F)F)cc1C.
What is the InChIKey of 1-O-[4-[2-(4-butan-2-yl-3-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl] 4-O-(2-methylbutan-2-yl) benzene-1,4-dicarboxylate?
The InChIKey is NBTBRAFAZIJIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F6O4/c1-8-20(3)27-16-14-25(18-21(27)4)32(33(35,36)37,34(38,39)40)26-15-17-28(22(5)19-26)43-29(41)23-10-12-24(13-11-23)30(42)44-31(6,7)9-2/h10-20H,8-9H2,1-7H3.
What are the key properties of 1-O-[4-[2-(4-butan-2-yl-3-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl] 4-O-(2-methylbutan-2-yl) benzene-1,4-dicarboxylate?
1-O-[4-[2-(4-butan-2-yl-3-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl] 4-O-(2-methylbutan-2-yl) benzene-1,4-dicarboxylate has a molecular weight of 622.65 g/mol, XLogP of 9.79, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[4-[2-(4-butan-2-yl-3-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-methylphenyl] 4-O-(2-methylbutan-2-yl) benzene-1,4-dicarboxylate is sourced from PubChem (CID 89190420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).