[(E,3R)-1-(4-tert-butylphenyl)-5-(3,5-dimethylphenyl)pent-1-en-3-yl] benzoate

C30H34O2 — CID 165413332

IUPAC[(E,3R)-1-(4-tert-butylphenyl)-5-(3,5-dimethylphenyl)pent-1-en-3-yl] benzoate
SMILESCc1cc(C)cc(CC[C@H](/C=C/c2ccc(C(C)(C)C)cc2)OC(=O)c2ccccc2)c1
InChIInChI=1S/C30H34O2/c1-22-19-23(2)21-25(20-22)14-18-28(32-29(31)26-9-7-6-8-10-26)17-13-24-11-15-27(16-12-24)30(3,4)5/h6-13,15-17,19-21,28H,14,18H2,1-5H3/b17-13+/t28-/m0/s1
InChIKeyGAVGEJOOVVWIPO-UXNRMSELSA-N
MW426.60 g/mol
LogP7.47
Rot. Bonds7

About [(E,3R)-1-(4-tert-butylphenyl)-5-(3,5-dimethylphenyl)pent-1-en-3-yl] benzoate

[(E,3R)-1-(4-tert-butylphenyl)-5-(3,5-dimethylphenyl)pent-1-en-3-yl] benzoate (PubChem CID 165413332) has the molecular formula C30H34O2 and a molecular weight of 426.60 g/mol. Its IUPAC name is [(E,3R)-1-(4-tert-butylphenyl)-5-(3,5-dimethylphenyl)pent-1-en-3-yl] benzoate.

Molecular Properties

Compound Name[(E,3R)-1-(4-tert-butylphenyl)-5-(3,5-dimethylphenyl)pent-1-en-3-yl] benzoate
PubChem CID165413332
Molecular FormulaC30H34O2
Molecular Weight426.60 g/mol
Exact Mass426.26
IUPAC Name[(E,3R)-1-(4-tert-butylphenyl)-5-(3,5-dimethylphenyl)pent-1-en-3-yl] benzoate
SMILESCc1cc(C)cc(CC[C@H](/C=C/c2ccc(C(C)(C)C)cc2)OC(=O)c2ccccc2)c1
InChIInChI=1S/C30H34O2/c1-22-19-23(2)21-25(20-22)14-18-28(32-29(31)26-9-7-6-8-10-26)17-13-24-11-15-27(16-12-24)30(3,4)5/h6-13,15-17,19-21,28H,14,18H2,1-5H3/b17-13+/t28-/m0/s1
InChIKeyGAVGEJOOVVWIPO-UXNRMSELSA-N
XLogP7.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.60
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(E,3R)-1-(4-tert-butylphenyl)-5-(3,5-dimethylphenyl)pent-1-en-3-yl] benzoate?
The IUPAC name of [(E,3R)-1-(4-tert-butylphenyl)-5-(3,5-dimethylphenyl)pent-1-en-3-yl] benzoate (CID 165413332) is [(E,3R)-1-(4-tert-butylphenyl)-5-(3,5-dimethylphenyl)pent-1-en-3-yl] benzoate.
What is the SMILES notation for [(E,3R)-1-(4-tert-butylphenyl)-5-(3,5-dimethylphenyl)pent-1-en-3-yl] benzoate?
The canonical SMILES for [(E,3R)-1-(4-tert-butylphenyl)-5-(3,5-dimethylphenyl)pent-1-en-3-yl] benzoate is Cc1cc(C)cc(CC[C@H](/C=C/c2ccc(C(C)(C)C)cc2)OC(=O)c2ccccc2)c1.
What is the InChIKey of [(E,3R)-1-(4-tert-butylphenyl)-5-(3,5-dimethylphenyl)pent-1-en-3-yl] benzoate?
The InChIKey is GAVGEJOOVVWIPO-UXNRMSELSA-N. The full InChI is InChI=1S/C30H34O2/c1-22-19-23(2)21-25(20-22)14-18-28(32-29(31)26-9-7-6-8-10-26)17-13-24-11-15-27(16-12-24)30(3,4)5/h6-13,15-17,19-21,28H,14,18H2,1-5H3/b17-13+/t28-/m0/s1.
What are the key properties of [(E,3R)-1-(4-tert-butylphenyl)-5-(3,5-dimethylphenyl)pent-1-en-3-yl] benzoate?
[(E,3R)-1-(4-tert-butylphenyl)-5-(3,5-dimethylphenyl)pent-1-en-3-yl] benzoate has a molecular weight of 426.60 g/mol, XLogP of 7.47, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,3R)-1-(4-tert-butylphenyl)-5-(3,5-dimethylphenyl)pent-1-en-3-yl] benzoate is sourced from PubChem (CID 165413332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).