2-[2,3-difluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]-6-prop-2-enylnaphthalene

C31H36F2O — CID 70265121

IUPAC2-[2,3-difluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]-6-prop-2-enylnaphthalene
SMILESC=CCc1ccc2cc(-c3ccc(/C=C/CCCC(C)OCCCCC)c(F)c3F)ccc2c1
InChIInChI=1S/C31H36F2O/c1-4-6-10-20-34-23(3)12-8-7-9-13-25-18-19-29(31(33)30(25)32)28-17-16-26-21-24(11-5-2)14-15-27(26)22-28/h5,9,13-19,21-23H,2,4,6-8,10-12,20H2,1,3H3/b13-9+
InChIKeyFTIHUOBAWKFCHA-UKTHLTGXSA-N
MW462.62 g/mol
LogP9.29
Rot. Bonds13

About 2-[2,3-difluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]-6-prop-2-enylnaphthalene

2-[2,3-difluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]-6-prop-2-enylnaphthalene (PubChem CID 70265121) has the molecular formula C31H36F2O and a molecular weight of 462.62 g/mol. Its IUPAC name is 2-[2,3-difluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]-6-prop-2-enylnaphthalene.

Molecular Properties

Compound Name2-[2,3-difluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]-6-prop-2-enylnaphthalene
PubChem CID70265121
Molecular FormulaC31H36F2O
Molecular Weight462.62 g/mol
Exact Mass462.27
IUPAC Name2-[2,3-difluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]-6-prop-2-enylnaphthalene
SMILESC=CCc1ccc2cc(-c3ccc(/C=C/CCCC(C)OCCCCC)c(F)c3F)ccc2c1
InChIInChI=1S/C31H36F2O/c1-4-6-10-20-34-23(3)12-8-7-9-13-25-18-19-29(31(33)30(25)32)28-17-16-26-21-24(11-5-2)14-15-27(26)22-28/h5,9,13-19,21-23H,2,4,6-8,10-12,20H2,1,3H3/b13-9+
InChIKeyFTIHUOBAWKFCHA-UKTHLTGXSA-N
XLogP9.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.62
LogP ≤ 59.29
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
2-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]-6-prop-2-enylnaphthalene
CID 70264514
2-fluoro-1-[(E)-6-pentoxyhept-1-enyl]-4-[4-(4-prop-2-enylphenyl)phenyl]benzene
CID 70265065
2-(6-pentoxyhept-1-enyl)-6-prop-2-enylnaphthalene
CID 70265220
5-[2,3-difluoro-4-(6-pentoxyhept-1-enyl)phenyl]-2-prop-2-enoxypyrimidine
CID 70264376
2-[2-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]-6-prop-2-enylquinoline
CID 70264415
5-(2,3-difluoro-4-prop-2-enylphenyl)-2-(6-pentoxyhept-1-enyl)pyrimidine
CID 70265300
6-[3-fluoro-4-(6-pentoxyhept-1-enyl)phenyl]-2-prop-2-enylquinoxaline
CID 70265419
2-[4-(2,3-difluoro-4-prop-2-enylphenyl)phenyl]-5-(6-pentoxyhept-1-enyl)pyrimidine
CID 70265047
5-[2-fluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]-2-(4-prop-2-enylphenyl)pyridine
CID 70263243
2-[(E)-6-pentoxyhept-1-enyl]-5-[4-(4-prop-2-enylphenyl)phenyl]pyrimidine
CID 70264469
5-(2,3-difluoro-4-prop-2-enylphenyl)-2-[4-[(E)-6-pentoxyhept-1-enyl]phenyl]pyridine
CID 70265006

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-difluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]-6-prop-2-enylnaphthalene?
The IUPAC name of 2-[2,3-difluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]-6-prop-2-enylnaphthalene (CID 70265121) is 2-[2,3-difluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]-6-prop-2-enylnaphthalene.
What is the SMILES notation for 2-[2,3-difluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]-6-prop-2-enylnaphthalene?
The canonical SMILES for 2-[2,3-difluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]-6-prop-2-enylnaphthalene is C=CCc1ccc2cc(-c3ccc(/C=C/CCCC(C)OCCCCC)c(F)c3F)ccc2c1.
What is the InChIKey of 2-[2,3-difluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]-6-prop-2-enylnaphthalene?
The InChIKey is FTIHUOBAWKFCHA-UKTHLTGXSA-N. The full InChI is InChI=1S/C31H36F2O/c1-4-6-10-20-34-23(3)12-8-7-9-13-25-18-19-29(31(33)30(25)32)28-17-16-26-21-24(11-5-2)14-15-27(26)22-28/h5,9,13-19,21-23H,2,4,6-8,10-12,20H2,1,3H3/b13-9+.
What are the key properties of 2-[2,3-difluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]-6-prop-2-enylnaphthalene?
2-[2,3-difluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]-6-prop-2-enylnaphthalene has a molecular weight of 462.62 g/mol, XLogP of 9.29, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-difluoro-4-[(E)-6-pentoxyhept-1-enyl]phenyl]-6-prop-2-enylnaphthalene is sourced from PubChem (CID 70265121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).