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

C33H39FO2 — CID 70260699

IUPAC2-fluoro-4-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]-1-(4-prop-2-enoxyphenyl)benzene
SMILESC=CCOc1ccc(-c2ccc(-c3ccc(/C=C/CCCC(C)OCCCCC)cc3)cc2F)cc1
InChIInChI=1S/C33H39FO2/c1-4-6-10-24-35-26(3)11-8-7-9-12-27-13-15-28(16-14-27)30-19-22-32(33(34)25-30)29-17-20-31(21-18-29)36-23-5-2/h5,9,12-22,25-26H,2,4,6-8,10-11,23-24H2,1,3H3/b12-9+
InChIKeyYVSBLBHRTDOWPA-FMIVXFBMSA-N
MW486.67 g/mol
LogP9.50
Rot. Bonds15

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

2-fluoro-4-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]-1-(4-prop-2-enoxyphenyl)benzene (PubChem CID 70260699) has the molecular formula C33H39FO2 and a molecular weight of 486.67 g/mol. Its IUPAC name is 2-fluoro-4-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]-1-(4-prop-2-enoxyphenyl)benzene.

Molecular Properties

Compound Name2-fluoro-4-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]-1-(4-prop-2-enoxyphenyl)benzene
PubChem CID70260699
Molecular FormulaC33H39FO2
Molecular Weight486.67 g/mol
Exact Mass486.29
IUPAC Name2-fluoro-4-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]-1-(4-prop-2-enoxyphenyl)benzene
SMILESC=CCOc1ccc(-c2ccc(-c3ccc(/C=C/CCCC(C)OCCCCC)cc3)cc2F)cc1
InChIInChI=1S/C33H39FO2/c1-4-6-10-24-35-26(3)11-8-7-9-12-27-13-15-28(16-14-27)30-19-22-32(33(34)25-30)29-17-20-31(21-18-29)36-23-5-2/h5,9,12-22,25-26H,2,4,6-8,10-11,23-24H2,1,3H3/b12-9+
InChIKeyYVSBLBHRTDOWPA-FMIVXFBMSA-N
XLogP9.50
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.67
LogP ≤ 59.50
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

1-(6-pentoxyhept-1-enyl)-4-[4-(4-prop-2-enoxyphenyl)phenyl]benzene
CID 70263182
5-[2-fluoro-4-(6-pentoxyhept-1-enyl)phenyl]-2-(4-prop-2-enoxyphenyl)pyrimidine
CID 70265189
3-[4-(6-pentoxyhept-1-enyl)phenyl]-6-(4-prop-2-enoxyphenyl)pyridazine
CID 70260677
2-[2-fluoro-4-(6-pentoxyhept-1-enyl)phenyl]-5-prop-2-enoxypyridine
CID 70265327
(E)-7-[4-[2-fluoro-4-(4-prop-2-enoxyphenyl)phenyl]phenyl]hept-6-en-2-ol
CID 70265319
3-[2-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]-6-prop-2-enoxypyridazine
CID 70263112
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-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]-5-(4-prop-2-enoxyphenyl)-1H-pyridazine
CID 70312439
2-(6-pentoxyhept-1-enyl)-5-(4-prop-2-enoxyphenyl)pyridine
CID 70264274
5-(3-fluoro-4-prop-2-enoxyphenyl)-2-[(E)-6-pentoxyhept-1-enyl]pyrimidine
CID 70263523
5-(3-fluoro-4-prop-2-enoxyphenyl)-2-(6-pentoxyhept-1-enyl)pyrimidine
CID 70263525

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]-1-(4-prop-2-enoxyphenyl)benzene?
The IUPAC name of 2-fluoro-4-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]-1-(4-prop-2-enoxyphenyl)benzene (CID 70260699) is 2-fluoro-4-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]-1-(4-prop-2-enoxyphenyl)benzene.
What is the SMILES notation for 2-fluoro-4-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]-1-(4-prop-2-enoxyphenyl)benzene?
The canonical SMILES for 2-fluoro-4-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]-1-(4-prop-2-enoxyphenyl)benzene is C=CCOc1ccc(-c2ccc(-c3ccc(/C=C/CCCC(C)OCCCCC)cc3)cc2F)cc1.
What is the InChIKey of 2-fluoro-4-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]-1-(4-prop-2-enoxyphenyl)benzene?
The InChIKey is YVSBLBHRTDOWPA-FMIVXFBMSA-N. The full InChI is InChI=1S/C33H39FO2/c1-4-6-10-24-35-26(3)11-8-7-9-12-27-13-15-28(16-14-27)30-19-22-32(33(34)25-30)29-17-20-31(21-18-29)36-23-5-2/h5,9,12-22,25-26H,2,4,6-8,10-11,23-24H2,1,3H3/b12-9+.
What are the key properties of 2-fluoro-4-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]-1-(4-prop-2-enoxyphenyl)benzene?
2-fluoro-4-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]-1-(4-prop-2-enoxyphenyl)benzene has a molecular weight of 486.67 g/mol, XLogP of 9.50, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]-1-(4-prop-2-enoxyphenyl)benzene is sourced from PubChem (CID 70260699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).