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

C31H31FO — CID 174430446

IUPAC2-[1-fluoro-2-[4-(4-prop-2-enoxyphenyl)phenyl]hexyl]naphthalene
SMILESC=CCOc1ccc(-c2ccc(C(CCCC)C(F)c3ccc4ccccc4c3)cc2)cc1
InChIInChI=1S/C31H31FO/c1-3-5-10-30(31(32)28-16-13-23-8-6-7-9-27(23)22-28)26-14-11-24(12-15-26)25-17-19-29(20-18-25)33-21-4-2/h4,6-9,11-20,22,30-31H,2-3,5,10,21H2,1H3
InChIKeyCXSZHKWPSLVOOW-UHFFFAOYSA-N
MW438.59 g/mol
LogP9.06
Rot. Bonds10

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

2-[1-fluoro-2-[4-(4-prop-2-enoxyphenyl)phenyl]hexyl]naphthalene (PubChem CID 174430446) has the molecular formula C31H31FO and a molecular weight of 438.59 g/mol. Its IUPAC name is 2-[1-fluoro-2-[4-(4-prop-2-enoxyphenyl)phenyl]hexyl]naphthalene.

Molecular Properties

Compound Name2-[1-fluoro-2-[4-(4-prop-2-enoxyphenyl)phenyl]hexyl]naphthalene
PubChem CID174430446
Molecular FormulaC31H31FO
Molecular Weight438.59 g/mol
Exact Mass438.24
IUPAC Name2-[1-fluoro-2-[4-(4-prop-2-enoxyphenyl)phenyl]hexyl]naphthalene
SMILESC=CCOc1ccc(-c2ccc(C(CCCC)C(F)c3ccc4ccccc4c3)cc2)cc1
InChIInChI=1S/C31H31FO/c1-3-5-10-30(31(32)28-16-13-23-8-6-7-9-27(23)22-28)26-14-11-24(12-15-26)25-17-19-29(20-18-25)33-21-4-2/h4,6-9,11-20,22,30-31H,2-3,5,10,21H2,1H3
InChIKeyCXSZHKWPSLVOOW-UHFFFAOYSA-N
XLogP9.06
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.59
LogP ≤ 59.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-fluoro-2-[4-(4-prop-2-enoxyphenyl)phenyl]hexyl]naphthalene?
The IUPAC name of 2-[1-fluoro-2-[4-(4-prop-2-enoxyphenyl)phenyl]hexyl]naphthalene (CID 174430446) is 2-[1-fluoro-2-[4-(4-prop-2-enoxyphenyl)phenyl]hexyl]naphthalene.
What is the SMILES notation for 2-[1-fluoro-2-[4-(4-prop-2-enoxyphenyl)phenyl]hexyl]naphthalene?
The canonical SMILES for 2-[1-fluoro-2-[4-(4-prop-2-enoxyphenyl)phenyl]hexyl]naphthalene is C=CCOc1ccc(-c2ccc(C(CCCC)C(F)c3ccc4ccccc4c3)cc2)cc1.
What is the InChIKey of 2-[1-fluoro-2-[4-(4-prop-2-enoxyphenyl)phenyl]hexyl]naphthalene?
The InChIKey is CXSZHKWPSLVOOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FO/c1-3-5-10-30(31(32)28-16-13-23-8-6-7-9-27(23)22-28)26-14-11-24(12-15-26)25-17-19-29(20-18-25)33-21-4-2/h4,6-9,11-20,22,30-31H,2-3,5,10,21H2,1H3.
What are the key properties of 2-[1-fluoro-2-[4-(4-prop-2-enoxyphenyl)phenyl]hexyl]naphthalene?
2-[1-fluoro-2-[4-(4-prop-2-enoxyphenyl)phenyl]hexyl]naphthalene has a molecular weight of 438.59 g/mol, XLogP of 9.06, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-fluoro-2-[4-(4-prop-2-enoxyphenyl)phenyl]hexyl]naphthalene is sourced from PubChem (CID 174430446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).