[4-[1-[2,5-dimethyl-4-(3-methylpentan-3-yl)phenyl]ethyl]-2,5-dimethylphenyl] 4-[4-(3-methylpentan-3-yloxycarbonyl)phenyl]benzoate

C44H54O4 — CID 89190421

IUPAC[4-[1-[2,5-dimethyl-4-(3-methylpentan-3-yl)phenyl]ethyl]-2,5-dimethylphenyl] 4-[4-(3-methylpentan-3-yloxycarbonyl)phenyl]benzoate
SMILESCCC(C)(CC)OC(=O)c1ccc(-c2ccc(C(=O)Oc3cc(C)c(C(C)c4cc(C)c(C(C)(CC)CC)cc4C)cc3C)cc2)cc1
InChIInChI=1S/C44H54O4/c1-12-43(10,13-2)39-26-28(5)37(24-30(39)7)32(9)38-25-31(8)40(27-29(38)6)47-41(45)35-20-16-33(17-21-35)34-18-22-36(23-19-34)42(46)48-44(11,14-3)15-4/h16-27,32H,12-15H2,1-11H3
InChIKeyRFBFTEJCHHTZEE-UHFFFAOYSA-N
MW646.91 g/mol
LogP11.77
Rot. Bonds12

About [4-[1-[2,5-dimethyl-4-(3-methylpentan-3-yl)phenyl]ethyl]-2,5-dimethylphenyl] 4-[4-(3-methylpentan-3-yloxycarbonyl)phenyl]benzoate

[4-[1-[2,5-dimethyl-4-(3-methylpentan-3-yl)phenyl]ethyl]-2,5-dimethylphenyl] 4-[4-(3-methylpentan-3-yloxycarbonyl)phenyl]benzoate (PubChem CID 89190421) has the molecular formula C44H54O4 and a molecular weight of 646.91 g/mol. Its IUPAC name is [4-[1-[2,5-dimethyl-4-(3-methylpentan-3-yl)phenyl]ethyl]-2,5-dimethylphenyl] 4-[4-(3-methylpentan-3-yloxycarbonyl)phenyl]benzoate.

Molecular Properties

Compound Name[4-[1-[2,5-dimethyl-4-(3-methylpentan-3-yl)phenyl]ethyl]-2,5-dimethylphenyl] 4-[4-(3-methylpentan-3-yloxycarbonyl)phenyl]benzoate
PubChem CID89190421
Molecular FormulaC44H54O4
Molecular Weight646.91 g/mol
Exact Mass646.40
IUPAC Name[4-[1-[2,5-dimethyl-4-(3-methylpentan-3-yl)phenyl]ethyl]-2,5-dimethylphenyl] 4-[4-(3-methylpentan-3-yloxycarbonyl)phenyl]benzoate
SMILESCCC(C)(CC)OC(=O)c1ccc(-c2ccc(C(=O)Oc3cc(C)c(C(C)c4cc(C)c(C(C)(CC)CC)cc4C)cc3C)cc2)cc1
InChIInChI=1S/C44H54O4/c1-12-43(10,13-2)39-26-28(5)37(24-30(39)7)32(9)38-25-31(8)40(27-29(38)6)47-41(45)35-20-16-33(17-21-35)34-18-22-36(23-19-34)42(46)48-44(11,14-3)15-4/h16-27,32H,12-15H2,1-11H3
InChIKeyRFBFTEJCHHTZEE-UHFFFAOYSA-N
XLogP11.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.91
LogP ≤ 511.77
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

3-O-butan-2-yl 1-O-[4-[1-[2,5-dimethyl-4-(3-methylpentan-3-yl)phenyl]ethyl]-2,5-dimethylphenyl] benzene-1,3-dicarboxylate
CID 89190520
[2-methyl-4-[1-[3-methyl-4-(3-methylpentan-3-yl)phenyl]ethyl]phenyl] 4-(4-propan-2-yloxycarbonylphenyl)benzoate
CID 89190505
(4-cyano-2,5-dimethylphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate
CID 161279208
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
[2-methyl-4-[1-[3-methyl-4-(3-methylpentan-3-yloxy)phenyl]ethyl]phenyl] 4-[4-(2-ethyl-2-methylbutanoyl)oxyphenoxy]benzoate
CID 129120832
[2-methyl-4-[1-[3-methyl-4-(3-methylpentan-3-yloxy)phenyl]ethyl]phenyl] 4-(4-butan-2-ylphenoxy)benzoate
CID 139319727
(2-benzoyloxy-4-tert-butyl-5-methylphenyl) benzoate
CID 172852999
(5-benzoyloxy-4-ethyl-2-methylphenyl) benzoate
CID 58788729
(5-ethyl-2-methylphenyl) 4-ethoxybenzoate
CID 836922
(2,5-dimethylphenyl) 4-phenylbenzoate
CID 1234511
bis(2,3-dihydroxypentan-3-yl) benzene-1,4-dicarboxylate
CID 68508851
(4-ethylphenyl) 4-propan-2-ylbenzoate
CID 1406527

Frequently Asked Questions

What is the IUPAC name of [4-[1-[2,5-dimethyl-4-(3-methylpentan-3-yl)phenyl]ethyl]-2,5-dimethylphenyl] 4-[4-(3-methylpentan-3-yloxycarbonyl)phenyl]benzoate?
The IUPAC name of [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) is [4-[1-[2,5-dimethyl-4-(3-methylpentan-3-yl)phenyl]ethyl]-2,5-dimethylphenyl] 4-[4-(3-methylpentan-3-yloxycarbonyl)phenyl]benzoate.
What is the SMILES notation for [4-[1-[2,5-dimethyl-4-(3-methylpentan-3-yl)phenyl]ethyl]-2,5-dimethylphenyl] 4-[4-(3-methylpentan-3-yloxycarbonyl)phenyl]benzoate?
The canonical SMILES for [4-[1-[2,5-dimethyl-4-(3-methylpentan-3-yl)phenyl]ethyl]-2,5-dimethylphenyl] 4-[4-(3-methylpentan-3-yloxycarbonyl)phenyl]benzoate is CCC(C)(CC)OC(=O)c1ccc(-c2ccc(C(=O)Oc3cc(C)c(C(C)c4cc(C)c(C(C)(CC)CC)cc4C)cc3C)cc2)cc1.
What is the InChIKey of [4-[1-[2,5-dimethyl-4-(3-methylpentan-3-yl)phenyl]ethyl]-2,5-dimethylphenyl] 4-[4-(3-methylpentan-3-yloxycarbonyl)phenyl]benzoate?
The InChIKey is RFBFTEJCHHTZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H54O4/c1-12-43(10,13-2)39-26-28(5)37(24-30(39)7)32(9)38-25-31(8)40(27-29(38)6)47-41(45)35-20-16-33(17-21-35)34-18-22-36(23-19-34)42(46)48-44(11,14-3)15-4/h16-27,32H,12-15H2,1-11H3.
What are the key properties of [4-[1-[2,5-dimethyl-4-(3-methylpentan-3-yl)phenyl]ethyl]-2,5-dimethylphenyl] 4-[4-(3-methylpentan-3-yloxycarbonyl)phenyl]benzoate?
[4-[1-[2,5-dimethyl-4-(3-methylpentan-3-yl)phenyl]ethyl]-2,5-dimethylphenyl] 4-[4-(3-methylpentan-3-yloxycarbonyl)phenyl]benzoate has a molecular weight of 646.91 g/mol, XLogP of 11.77, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[2,5-dimethyl-4-(3-methylpentan-3-yl)phenyl]ethyl]-2,5-dimethylphenyl] 4-[4-(3-methylpentan-3-yloxycarbonyl)phenyl]benzoate is sourced from PubChem (CID 89190421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).