1-[4-[4-ethoxy-3-(1-ethoxyethenyl)pent-4-enyl]phenyl]-2-ethyl-4-(4-pentylphenyl)benzene

C36H46O2 — CID 90245042

IUPAC1-[4-[4-ethoxy-3-(1-ethoxyethenyl)pent-4-enyl]phenyl]-2-ethyl-4-(4-pentylphenyl)benzene
SMILESC=C(OCC)C(CCc1ccc(-c2ccc(-c3ccc(CCCCC)cc3)cc2CC)cc1)C(=C)OCC
InChIInChI=1S/C36H46O2/c1-7-11-12-13-29-14-19-32(20-15-29)34-23-25-36(31(8-2)26-34)33-21-16-30(17-22-33)18-24-35(27(5)37-9-3)28(6)38-10-4/h14-17,19-23,25-26,35H,5-13,18,24H2,1-4H3
InChIKeyKTJIUZZHIPAACC-UHFFFAOYSA-N
MW510.76 g/mol
LogP9.96
Rot. Bonds16

About 1-[4-[4-ethoxy-3-(1-ethoxyethenyl)pent-4-enyl]phenyl]-2-ethyl-4-(4-pentylphenyl)benzene

1-[4-[4-ethoxy-3-(1-ethoxyethenyl)pent-4-enyl]phenyl]-2-ethyl-4-(4-pentylphenyl)benzene (PubChem CID 90245042) has the molecular formula C36H46O2 and a molecular weight of 510.76 g/mol. Its IUPAC name is 1-[4-[4-ethoxy-3-(1-ethoxyethenyl)pent-4-enyl]phenyl]-2-ethyl-4-(4-pentylphenyl)benzene.

Molecular Properties

Compound Name1-[4-[4-ethoxy-3-(1-ethoxyethenyl)pent-4-enyl]phenyl]-2-ethyl-4-(4-pentylphenyl)benzene
PubChem CID90245042
Molecular FormulaC36H46O2
Molecular Weight510.76 g/mol
Exact Mass510.35
IUPAC Name1-[4-[4-ethoxy-3-(1-ethoxyethenyl)pent-4-enyl]phenyl]-2-ethyl-4-(4-pentylphenyl)benzene
SMILESC=C(OCC)C(CCc1ccc(-c2ccc(-c3ccc(CCCCC)cc3)cc2CC)cc1)C(=C)OCC
InChIInChI=1S/C36H46O2/c1-7-11-12-13-29-14-19-32(20-15-29)34-23-25-36(31(8-2)26-34)33-21-16-30(17-22-33)18-24-35(27(5)37-9-3)28(6)38-10-4/h14-17,19-23,25-26,35H,5-13,18,24H2,1-4H3
InChIKeyKTJIUZZHIPAACC-UHFFFAOYSA-N
XLogP9.96
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.76
LogP ≤ 59.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-4-[4-(4-pentylphenyl)phenyl]-1-(4-propylphenyl)benzene
CID 142281639
3-ethyl-4-[4-[2-ethyl-4-(4-pentylphenyl)phenyl]phenyl]phenol
CID 139457480
2-[4-[2-ethyl-4-(4-hexylphenyl)phenyl]phenoxy]ethanol
CID 163793056
[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-[4-(hydroxymethyl)phenyl]phenyl]methyl prop-2-enoate
CID 134193871
[4-[4-[2-ethyl-4-(4-pentylphenyl)phenyl]phenyl]-2-[(3-hydroxy-2-methylidenebutanoyl)oxymethyl]butyl] 3-hydroxy-3-methyl-2-methylidenebutanoate
CID 153304374
[5-[4-[3-ethyl-4-(4-pentylphenyl)phenyl]phenyl]-2-(2-methylprop-2-enoyloxymethyl)pentyl] 3-hydroxy-3-methyl-2-methylidenebutanoate
CID 153304360
2-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(3-hydroxypropyl)phenyl]ethyl 2-methylprop-2-enoate
CID 134193365
5-[4-[2-ethyl-4-[4-(2-ethylhexyl)phenyl]phenyl]phenyl]pentan-1-ol
CID 118152964
[5-[4-(hydroxymethyl)phenyl]-2-(4-pentylphenyl)phenyl]methyl prop-2-enoate
CID 134193698
[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(2-hydroxyethoxy)phenyl]methyl 2-methylprop-2-enoate
CID 134193399
2-[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(2-hydroxyethoxy)phenoxy]ethyl 2-methylprop-2-enoate
CID 134193433
1-(4-butylphenyl)-4-[4-[(E)-1,2-difluoro-2-(4-methylphenyl)ethenyl]phenyl]-2-ethylbenzene
CID 67950330

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-ethoxy-3-(1-ethoxyethenyl)pent-4-enyl]phenyl]-2-ethyl-4-(4-pentylphenyl)benzene?
The IUPAC name of 1-[4-[4-ethoxy-3-(1-ethoxyethenyl)pent-4-enyl]phenyl]-2-ethyl-4-(4-pentylphenyl)benzene (CID 90245042) is 1-[4-[4-ethoxy-3-(1-ethoxyethenyl)pent-4-enyl]phenyl]-2-ethyl-4-(4-pentylphenyl)benzene.
What is the SMILES notation for 1-[4-[4-ethoxy-3-(1-ethoxyethenyl)pent-4-enyl]phenyl]-2-ethyl-4-(4-pentylphenyl)benzene?
The canonical SMILES for 1-[4-[4-ethoxy-3-(1-ethoxyethenyl)pent-4-enyl]phenyl]-2-ethyl-4-(4-pentylphenyl)benzene is C=C(OCC)C(CCc1ccc(-c2ccc(-c3ccc(CCCCC)cc3)cc2CC)cc1)C(=C)OCC.
What is the InChIKey of 1-[4-[4-ethoxy-3-(1-ethoxyethenyl)pent-4-enyl]phenyl]-2-ethyl-4-(4-pentylphenyl)benzene?
The InChIKey is KTJIUZZHIPAACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46O2/c1-7-11-12-13-29-14-19-32(20-15-29)34-23-25-36(31(8-2)26-34)33-21-16-30(17-22-33)18-24-35(27(5)37-9-3)28(6)38-10-4/h14-17,19-23,25-26,35H,5-13,18,24H2,1-4H3.
What are the key properties of 1-[4-[4-ethoxy-3-(1-ethoxyethenyl)pent-4-enyl]phenyl]-2-ethyl-4-(4-pentylphenyl)benzene?
1-[4-[4-ethoxy-3-(1-ethoxyethenyl)pent-4-enyl]phenyl]-2-ethyl-4-(4-pentylphenyl)benzene has a molecular weight of 510.76 g/mol, XLogP of 9.96, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-ethoxy-3-(1-ethoxyethenyl)pent-4-enyl]phenyl]-2-ethyl-4-(4-pentylphenyl)benzene is sourced from PubChem (CID 90245042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).