2-[1-fluoro-2-[3-fluoro-4-(4-prop-2-enoxyphenyl)phenyl]heptyl]naphthalene

C32H32F2O — CID 174411848

IUPAC2-[1-fluoro-2-[3-fluoro-4-(4-prop-2-enoxyphenyl)phenyl]heptyl]naphthalene
SMILESC=CCOc1ccc(-c2ccc(C(CCCCC)C(F)c3ccc4ccccc4c3)cc2F)cc1
InChIInChI=1S/C32H32F2O/c1-3-5-6-11-30(32(34)27-13-12-23-9-7-8-10-25(23)21-27)26-16-19-29(31(33)22-26)24-14-17-28(18-15-24)35-20-4-2/h4,7-10,12-19,21-22,30,32H,2-3,5-6,11,20H2,1H3
InChIKeyWPFILBYGEYQOFK-UHFFFAOYSA-N
MW470.60 g/mol
LogP9.59
Rot. Bonds11

About 2-[1-fluoro-2-[3-fluoro-4-(4-prop-2-enoxyphenyl)phenyl]heptyl]naphthalene

2-[1-fluoro-2-[3-fluoro-4-(4-prop-2-enoxyphenyl)phenyl]heptyl]naphthalene (PubChem CID 174411848) has the molecular formula C32H32F2O and a molecular weight of 470.60 g/mol. Its IUPAC name is 2-[1-fluoro-2-[3-fluoro-4-(4-prop-2-enoxyphenyl)phenyl]heptyl]naphthalene.

Molecular Properties

Compound Name2-[1-fluoro-2-[3-fluoro-4-(4-prop-2-enoxyphenyl)phenyl]heptyl]naphthalene
PubChem CID174411848
Molecular FormulaC32H32F2O
Molecular Weight470.60 g/mol
Exact Mass470.24
IUPAC Name2-[1-fluoro-2-[3-fluoro-4-(4-prop-2-enoxyphenyl)phenyl]heptyl]naphthalene
SMILESC=CCOc1ccc(-c2ccc(C(CCCCC)C(F)c3ccc4ccccc4c3)cc2F)cc1
InChIInChI=1S/C32H32F2O/c1-3-5-6-11-30(32(34)27-13-12-23-9-7-8-10-25(23)21-27)26-16-19-29(31(33)22-26)24-14-17-28(18-15-24)35-20-4-2/h4,7-10,12-19,21-22,30,32H,2-3,5-6,11,20H2,1H3
InChIKeyWPFILBYGEYQOFK-UHFFFAOYSA-N
XLogP9.59
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.60
LogP ≤ 59.59
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-[1-fluoro-2-[3-fluoro-4-(4-prop-2-enoxyphenyl)phenyl]heptyl]naphthalene?
The IUPAC name of 2-[1-fluoro-2-[3-fluoro-4-(4-prop-2-enoxyphenyl)phenyl]heptyl]naphthalene (CID 174411848) is 2-[1-fluoro-2-[3-fluoro-4-(4-prop-2-enoxyphenyl)phenyl]heptyl]naphthalene.
What is the SMILES notation for 2-[1-fluoro-2-[3-fluoro-4-(4-prop-2-enoxyphenyl)phenyl]heptyl]naphthalene?
The canonical SMILES for 2-[1-fluoro-2-[3-fluoro-4-(4-prop-2-enoxyphenyl)phenyl]heptyl]naphthalene is C=CCOc1ccc(-c2ccc(C(CCCCC)C(F)c3ccc4ccccc4c3)cc2F)cc1.
What is the InChIKey of 2-[1-fluoro-2-[3-fluoro-4-(4-prop-2-enoxyphenyl)phenyl]heptyl]naphthalene?
The InChIKey is WPFILBYGEYQOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F2O/c1-3-5-6-11-30(32(34)27-13-12-23-9-7-8-10-25(23)21-27)26-16-19-29(31(33)22-26)24-14-17-28(18-15-24)35-20-4-2/h4,7-10,12-19,21-22,30,32H,2-3,5-6,11,20H2,1H3.
What are the key properties of 2-[1-fluoro-2-[3-fluoro-4-(4-prop-2-enoxyphenyl)phenyl]heptyl]naphthalene?
2-[1-fluoro-2-[3-fluoro-4-(4-prop-2-enoxyphenyl)phenyl]heptyl]naphthalene has a molecular weight of 470.60 g/mol, XLogP of 9.59, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-fluoro-2-[3-fluoro-4-(4-prop-2-enoxyphenyl)phenyl]heptyl]naphthalene is sourced from PubChem (CID 174411848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).