1-(6-pentoxyhept-1-enyl)-4-[4-(4-prop-2-enoxyphenyl)phenyl]benzene

C33H40O2 — CID 70263182

IUPAC1-(6-pentoxyhept-1-enyl)-4-[4-(4-prop-2-enoxyphenyl)phenyl]benzene
SMILESC=CCOc1ccc(-c2ccc(-c3ccc(C=CCCCC(C)OCCCCC)cc3)cc2)cc1
InChIInChI=1S/C33H40O2/c1-4-6-10-26-34-27(3)11-8-7-9-12-28-13-15-29(16-14-28)30-17-19-31(20-18-30)32-21-23-33(24-22-32)35-25-5-2/h5,9,12-24,27H,2,4,6-8,10-11,25-26H2,1,3H3
InChIKeyAOHXPLDVOWHSTE-UHFFFAOYSA-N
MW468.68 g/mol
LogP9.36
Rot. Bonds15

About 1-(6-pentoxyhept-1-enyl)-4-[4-(4-prop-2-enoxyphenyl)phenyl]benzene

1-(6-pentoxyhept-1-enyl)-4-[4-(4-prop-2-enoxyphenyl)phenyl]benzene (PubChem CID 70263182) has the molecular formula C33H40O2 and a molecular weight of 468.68 g/mol. Its IUPAC name is 1-(6-pentoxyhept-1-enyl)-4-[4-(4-prop-2-enoxyphenyl)phenyl]benzene.

Molecular Properties

Compound Name1-(6-pentoxyhept-1-enyl)-4-[4-(4-prop-2-enoxyphenyl)phenyl]benzene
PubChem CID70263182
Molecular FormulaC33H40O2
Molecular Weight468.68 g/mol
Exact Mass468.30
IUPAC Name1-(6-pentoxyhept-1-enyl)-4-[4-(4-prop-2-enoxyphenyl)phenyl]benzene
SMILESC=CCOc1ccc(-c2ccc(-c3ccc(C=CCCCC(C)OCCCCC)cc3)cc2)cc1
InChIInChI=1S/C33H40O2/c1-4-6-10-26-34-27(3)11-8-7-9-12-28-13-15-29(16-14-28)30-17-19-31(20-18-30)32-21-23-33(24-22-32)35-25-5-2/h5,9,12-24,27H,2,4,6-8,10-11,25-26H2,1,3H3
InChIKeyAOHXPLDVOWHSTE-UHFFFAOYSA-N
XLogP9.36
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.68
LogP ≤ 59.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(6-pentoxyhept-1-enyl)phenyl]-6-(4-prop-2-enoxyphenyl)pyridazine
CID 70260677
2-fluoro-4-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]-1-(4-prop-2-enoxyphenyl)benzene
CID 70260699
5-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]-2-(5-prop-2-enoxy-2-pyridinyl)pyrimidine
CID 70263998
2-[(E)-6-pentoxyhept-1-enyl]-5-(4-prop-2-enoxyphenyl)pyrimidine
CID 70263167
2-(6-pentoxyhept-1-enyl)-5-(4-prop-2-enoxyphenyl)pyridine
CID 70264274
2-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]-5-(4-prop-2-enoxyphenyl)-1H-pyridazine
CID 70312439
5-[2-fluoro-4-(6-pentoxyhept-1-enyl)phenyl]-2-(4-prop-2-enoxyphenyl)pyrimidine
CID 70265189
2-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]-6-prop-2-enylnaphthalene
CID 70264514
2-[2-fluoro-4-(6-pentoxyhept-1-enyl)phenyl]-5-prop-2-enoxypyridine
CID 70265327
4-[6-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]-3-pyridinyl]phenol
CID 70264761
2-[(E)-6-pentoxyhept-1-enyl]-6-prop-2-enoxyquinazoline
CID 70261078
6-[(E)-6-pentoxyhept-1-enyl]-2-prop-2-enoxyquinoline
CID 70260882

Frequently Asked Questions

What is the IUPAC name of 1-(6-pentoxyhept-1-enyl)-4-[4-(4-prop-2-enoxyphenyl)phenyl]benzene?
The IUPAC name of 1-(6-pentoxyhept-1-enyl)-4-[4-(4-prop-2-enoxyphenyl)phenyl]benzene (CID 70263182) is 1-(6-pentoxyhept-1-enyl)-4-[4-(4-prop-2-enoxyphenyl)phenyl]benzene.
What is the SMILES notation for 1-(6-pentoxyhept-1-enyl)-4-[4-(4-prop-2-enoxyphenyl)phenyl]benzene?
The canonical SMILES for 1-(6-pentoxyhept-1-enyl)-4-[4-(4-prop-2-enoxyphenyl)phenyl]benzene is C=CCOc1ccc(-c2ccc(-c3ccc(C=CCCCC(C)OCCCCC)cc3)cc2)cc1.
What is the InChIKey of 1-(6-pentoxyhept-1-enyl)-4-[4-(4-prop-2-enoxyphenyl)phenyl]benzene?
The InChIKey is AOHXPLDVOWHSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40O2/c1-4-6-10-26-34-27(3)11-8-7-9-12-28-13-15-29(16-14-28)30-17-19-31(20-18-30)32-21-23-33(24-22-32)35-25-5-2/h5,9,12-24,27H,2,4,6-8,10-11,25-26H2,1,3H3.
What are the key properties of 1-(6-pentoxyhept-1-enyl)-4-[4-(4-prop-2-enoxyphenyl)phenyl]benzene?
1-(6-pentoxyhept-1-enyl)-4-[4-(4-prop-2-enoxyphenyl)phenyl]benzene has a molecular weight of 468.68 g/mol, XLogP of 9.36, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-pentoxyhept-1-enyl)-4-[4-(4-prop-2-enoxyphenyl)phenyl]benzene is sourced from PubChem (CID 70263182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).