2-(2-fluoro-4-prop-2-enylphenyl)-6-(6-pentoxyhept-1-enyl)naphthalene

C31H37FO — CID 70260667

IUPAC2-(2-fluoro-4-prop-2-enylphenyl)-6-(6-pentoxyhept-1-enyl)naphthalene
SMILESC=CCc1ccc(-c2ccc3cc(C=CCCCC(C)OCCCCC)ccc3c2)c(F)c1
InChIInChI=1S/C31H37FO/c1-4-6-10-20-33-24(3)12-8-7-9-13-26-14-16-28-23-29(18-17-27(28)21-26)30-19-15-25(11-5-2)22-31(30)32/h5,9,13-19,21-24H,2,4,6-8,10-12,20H2,1,3H3
InChIKeySVBLKPFPGAJKFP-UHFFFAOYSA-N
MW444.63 g/mol
LogP9.15
Rot. Bonds13

About 2-(2-fluoro-4-prop-2-enylphenyl)-6-(6-pentoxyhept-1-enyl)naphthalene

2-(2-fluoro-4-prop-2-enylphenyl)-6-(6-pentoxyhept-1-enyl)naphthalene (PubChem CID 70260667) has the molecular formula C31H37FO and a molecular weight of 444.63 g/mol. Its IUPAC name is 2-(2-fluoro-4-prop-2-enylphenyl)-6-(6-pentoxyhept-1-enyl)naphthalene.

Molecular Properties

Compound Name2-(2-fluoro-4-prop-2-enylphenyl)-6-(6-pentoxyhept-1-enyl)naphthalene
PubChem CID70260667
Molecular FormulaC31H37FO
Molecular Weight444.63 g/mol
Exact Mass444.28
IUPAC Name2-(2-fluoro-4-prop-2-enylphenyl)-6-(6-pentoxyhept-1-enyl)naphthalene
SMILESC=CCc1ccc(-c2ccc3cc(C=CCCCC(C)OCCCCC)ccc3c2)c(F)c1
InChIInChI=1S/C31H37FO/c1-4-6-10-20-33-24(3)12-8-7-9-13-26-14-16-28-23-29(18-17-27(28)21-26)30-19-15-25(11-5-2)22-31(30)32/h5,9,13-19,21-24H,2,4,6-8,10-12,20H2,1,3H3
InChIKeySVBLKPFPGAJKFP-UHFFFAOYSA-N
XLogP9.15
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.63
LogP ≤ 59.15
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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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-4-prop-2-enylphenyl)-6-(6-pentoxyhept-1-enyl)naphthalene?
The IUPAC name of 2-(2-fluoro-4-prop-2-enylphenyl)-6-(6-pentoxyhept-1-enyl)naphthalene (CID 70260667) is 2-(2-fluoro-4-prop-2-enylphenyl)-6-(6-pentoxyhept-1-enyl)naphthalene.
What is the SMILES notation for 2-(2-fluoro-4-prop-2-enylphenyl)-6-(6-pentoxyhept-1-enyl)naphthalene?
The canonical SMILES for 2-(2-fluoro-4-prop-2-enylphenyl)-6-(6-pentoxyhept-1-enyl)naphthalene is C=CCc1ccc(-c2ccc3cc(C=CCCCC(C)OCCCCC)ccc3c2)c(F)c1.
What is the InChIKey of 2-(2-fluoro-4-prop-2-enylphenyl)-6-(6-pentoxyhept-1-enyl)naphthalene?
The InChIKey is SVBLKPFPGAJKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FO/c1-4-6-10-20-33-24(3)12-8-7-9-13-26-14-16-28-23-29(18-17-27(28)21-26)30-19-15-25(11-5-2)22-31(30)32/h5,9,13-19,21-24H,2,4,6-8,10-12,20H2,1,3H3.
What are the key properties of 2-(2-fluoro-4-prop-2-enylphenyl)-6-(6-pentoxyhept-1-enyl)naphthalene?
2-(2-fluoro-4-prop-2-enylphenyl)-6-(6-pentoxyhept-1-enyl)naphthalene has a molecular weight of 444.63 g/mol, XLogP of 9.15, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-4-prop-2-enylphenyl)-6-(6-pentoxyhept-1-enyl)naphthalene is sourced from PubChem (CID 70260667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).