(E)-3-ethyl-1-[4-[3-[4-(4-ethyl-3-fluorophenyl)-3,5-dimethylphenyl]pentan-3-yl]-2-methylphenyl]pent-1-en-3-ol

C35H45FO — CID 58184034

IUPAC(E)-3-ethyl-1-[4-[3-[4-(4-ethyl-3-fluorophenyl)-3,5-dimethylphenyl]pentan-3-yl]-2-methylphenyl]pent-1-en-3-ol
SMILESCCc1ccc(-c2c(C)cc(C(CC)(CC)c3ccc(/C=C/C(O)(CC)CC)c(C)c3)cc2C)cc1F
InChIInChI=1S/C35H45FO/c1-9-27-14-15-29(23-32(27)36)33-25(7)21-31(22-26(33)8)35(12-4,13-5)30-17-16-28(24(6)20-30)18-19-34(37,10-2)11-3/h14-23,37H,9-13H2,1-8H3/b19-18+
InChIKeyJVIBPDIKNUGQBG-VHEBQXMUSA-N
MW500.74 g/mol
LogP9.65
Rot. Bonds10

About (E)-3-ethyl-1-[4-[3-[4-(4-ethyl-3-fluorophenyl)-3,5-dimethylphenyl]pentan-3-yl]-2-methylphenyl]pent-1-en-3-ol

(E)-3-ethyl-1-[4-[3-[4-(4-ethyl-3-fluorophenyl)-3,5-dimethylphenyl]pentan-3-yl]-2-methylphenyl]pent-1-en-3-ol (PubChem CID 58184034) has the molecular formula C35H45FO and a molecular weight of 500.74 g/mol. Its IUPAC name is (E)-3-ethyl-1-[4-[3-[4-(4-ethyl-3-fluorophenyl)-3,5-dimethylphenyl]pentan-3-yl]-2-methylphenyl]pent-1-en-3-ol.

Molecular Properties

Compound Name(E)-3-ethyl-1-[4-[3-[4-(4-ethyl-3-fluorophenyl)-3,5-dimethylphenyl]pentan-3-yl]-2-methylphenyl]pent-1-en-3-ol
PubChem CID58184034
Molecular FormulaC35H45FO
Molecular Weight500.74 g/mol
Exact Mass500.35
IUPAC Name(E)-3-ethyl-1-[4-[3-[4-(4-ethyl-3-fluorophenyl)-3,5-dimethylphenyl]pentan-3-yl]-2-methylphenyl]pent-1-en-3-ol
SMILESCCc1ccc(-c2c(C)cc(C(CC)(CC)c3ccc(/C=C/C(O)(CC)CC)c(C)c3)cc2C)cc1F
InChIInChI=1S/C35H45FO/c1-9-27-14-15-29(23-32(27)36)33-25(7)21-31(22-26(33)8)35(12-4,13-5)30-17-16-28(24(6)20-30)18-19-34(37,10-2)11-3/h14-23,37H,9-13H2,1-8H3/b19-18+
InChIKeyJVIBPDIKNUGQBG-VHEBQXMUSA-N
XLogP9.65
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.74
LogP ≤ 59.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (E)-3-ethyl-1-[4-[3-[4-(4-ethyl-3-fluorophenyl)-3,5-dimethylphenyl]pentan-3-yl]-2-methylphenyl]pent-1-en-3-ol?
The IUPAC name of (E)-3-ethyl-1-[4-[3-[4-(4-ethyl-3-fluorophenyl)-3,5-dimethylphenyl]pentan-3-yl]-2-methylphenyl]pent-1-en-3-ol (CID 58184034) is (E)-3-ethyl-1-[4-[3-[4-(4-ethyl-3-fluorophenyl)-3,5-dimethylphenyl]pentan-3-yl]-2-methylphenyl]pent-1-en-3-ol.
What is the SMILES notation for (E)-3-ethyl-1-[4-[3-[4-(4-ethyl-3-fluorophenyl)-3,5-dimethylphenyl]pentan-3-yl]-2-methylphenyl]pent-1-en-3-ol?
The canonical SMILES for (E)-3-ethyl-1-[4-[3-[4-(4-ethyl-3-fluorophenyl)-3,5-dimethylphenyl]pentan-3-yl]-2-methylphenyl]pent-1-en-3-ol is CCc1ccc(-c2c(C)cc(C(CC)(CC)c3ccc(/C=C/C(O)(CC)CC)c(C)c3)cc2C)cc1F.
What is the InChIKey of (E)-3-ethyl-1-[4-[3-[4-(4-ethyl-3-fluorophenyl)-3,5-dimethylphenyl]pentan-3-yl]-2-methylphenyl]pent-1-en-3-ol?
The InChIKey is JVIBPDIKNUGQBG-VHEBQXMUSA-N. The full InChI is InChI=1S/C35H45FO/c1-9-27-14-15-29(23-32(27)36)33-25(7)21-31(22-26(33)8)35(12-4,13-5)30-17-16-28(24(6)20-30)18-19-34(37,10-2)11-3/h14-23,37H,9-13H2,1-8H3/b19-18+.
What are the key properties of (E)-3-ethyl-1-[4-[3-[4-(4-ethyl-3-fluorophenyl)-3,5-dimethylphenyl]pentan-3-yl]-2-methylphenyl]pent-1-en-3-ol?
(E)-3-ethyl-1-[4-[3-[4-(4-ethyl-3-fluorophenyl)-3,5-dimethylphenyl]pentan-3-yl]-2-methylphenyl]pent-1-en-3-ol has a molecular weight of 500.74 g/mol, XLogP of 9.65, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-ethyl-1-[4-[3-[4-(4-ethyl-3-fluorophenyl)-3,5-dimethylphenyl]pentan-3-yl]-2-methylphenyl]pent-1-en-3-ol is sourced from PubChem (CID 58184034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).