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

C33H39FO — CID 70265065

IUPAC2-fluoro-1-[(E)-6-pentoxyhept-1-enyl]-4-[4-(4-prop-2-enylphenyl)phenyl]benzene
SMILESC=CCc1ccc(-c2ccc(-c3ccc(/C=C/CCCC(C)OCCCCC)c(F)c3)cc2)cc1
InChIInChI=1S/C33H39FO/c1-4-6-10-24-35-26(3)12-8-7-9-13-31-22-23-32(25-33(31)34)30-20-18-29(19-21-30)28-16-14-27(11-5-2)15-17-28/h5,9,13-23,25-26H,2,4,6-8,10-12,24H2,1,3H3/b13-9+
InChIKeyFZPDKAYVQKWLRO-UKTHLTGXSA-N
MW470.67 g/mol
LogP9.67
Rot. Bonds14

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

2-fluoro-1-[(E)-6-pentoxyhept-1-enyl]-4-[4-(4-prop-2-enylphenyl)phenyl]benzene (PubChem CID 70265065) has the molecular formula C33H39FO and a molecular weight of 470.67 g/mol. Its IUPAC name is 2-fluoro-1-[(E)-6-pentoxyhept-1-enyl]-4-[4-(4-prop-2-enylphenyl)phenyl]benzene.

Molecular Properties

Compound Name2-fluoro-1-[(E)-6-pentoxyhept-1-enyl]-4-[4-(4-prop-2-enylphenyl)phenyl]benzene
PubChem CID70265065
Molecular FormulaC33H39FO
Molecular Weight470.67 g/mol
Exact Mass470.30
IUPAC Name2-fluoro-1-[(E)-6-pentoxyhept-1-enyl]-4-[4-(4-prop-2-enylphenyl)phenyl]benzene
SMILESC=CCc1ccc(-c2ccc(-c3ccc(/C=C/CCCC(C)OCCCCC)c(F)c3)cc2)cc1
InChIInChI=1S/C33H39FO/c1-4-6-10-24-35-26(3)12-8-7-9-13-31-22-23-32(25-33(31)34)30-20-18-29(19-21-30)28-16-14-27(11-5-2)15-17-28/h5,9,13-23,25-26H,2,4,6-8,10-12,24H2,1,3H3/b13-9+
InChIKeyFZPDKAYVQKWLRO-UKTHLTGXSA-N
XLogP9.67
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.67
LogP ≤ 59.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

2,3-difluoro-1-(6-pentoxyhept-1-enyl)-4-(4-prop-2-enylphenyl)benzene
CID 70264407
6-[3-fluoro-4-(6-pentoxyhept-1-enyl)phenyl]-2-prop-2-enylquinoxaline
CID 70265419
5-[4-[3-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]phenyl]-2-prop-2-enoxypyridine
CID 70260675
2-[2,3-difluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]-6-prop-2-enylnaphthalene
CID 70265121
2-[(E)-6-pentoxyhept-1-enyl]-5-[4-(4-prop-2-enylphenyl)phenyl]pyrimidine
CID 70264469
2-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]-6-prop-2-enylnaphthalene
CID 70264514
5-[2-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]-2-(4-prop-2-enylphenyl)pyridine
CID 70263243
2-[3-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]pyrimidin-5-ol
CID 70264577
4-[6-[3-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]-3-pyridinyl]phenol
CID 70260782
2-[4-(3-fluoro-4-prop-2-enylphenyl)phenyl]-5-[(E)-6-pentoxyhept-1-enyl]pyridine
CID 70260749
2-[3-fluoro-4-(6-pentoxyhept-1-enyl)phenyl]-6-prop-2-enoxyquinoxaline
CID 70263065
2-[2-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]-6-prop-2-enylquinoline
CID 70264415

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-[(E)-6-pentoxyhept-1-enyl]-4-[4-(4-prop-2-enylphenyl)phenyl]benzene?
The IUPAC name of 2-fluoro-1-[(E)-6-pentoxyhept-1-enyl]-4-[4-(4-prop-2-enylphenyl)phenyl]benzene (CID 70265065) is 2-fluoro-1-[(E)-6-pentoxyhept-1-enyl]-4-[4-(4-prop-2-enylphenyl)phenyl]benzene.
What is the SMILES notation for 2-fluoro-1-[(E)-6-pentoxyhept-1-enyl]-4-[4-(4-prop-2-enylphenyl)phenyl]benzene?
The canonical SMILES for 2-fluoro-1-[(E)-6-pentoxyhept-1-enyl]-4-[4-(4-prop-2-enylphenyl)phenyl]benzene is C=CCc1ccc(-c2ccc(-c3ccc(/C=C/CCCC(C)OCCCCC)c(F)c3)cc2)cc1.
What is the InChIKey of 2-fluoro-1-[(E)-6-pentoxyhept-1-enyl]-4-[4-(4-prop-2-enylphenyl)phenyl]benzene?
The InChIKey is FZPDKAYVQKWLRO-UKTHLTGXSA-N. The full InChI is InChI=1S/C33H39FO/c1-4-6-10-24-35-26(3)12-8-7-9-13-31-22-23-32(25-33(31)34)30-20-18-29(19-21-30)28-16-14-27(11-5-2)15-17-28/h5,9,13-23,25-26H,2,4,6-8,10-12,24H2,1,3H3/b13-9+.
What are the key properties of 2-fluoro-1-[(E)-6-pentoxyhept-1-enyl]-4-[4-(4-prop-2-enylphenyl)phenyl]benzene?
2-fluoro-1-[(E)-6-pentoxyhept-1-enyl]-4-[4-(4-prop-2-enylphenyl)phenyl]benzene has a molecular weight of 470.67 g/mol, XLogP of 9.67, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-[(E)-6-pentoxyhept-1-enyl]-4-[4-(4-prop-2-enylphenyl)phenyl]benzene is sourced from PubChem (CID 70265065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).