1-fluoro-2-[2-[4-(4-methylphenyl)phenyl]ethynyl]-6-[(E)-pent-3-enyl]naphthalene

C30H25F — CID 139875847

IUPAC1-fluoro-2-[2-[4-(4-methylphenyl)phenyl]ethynyl]-6-[(E)-pent-3-enyl]naphthalene
SMILESC/C=C/CCc1ccc2c(F)c(C#Cc3ccc(-c4ccc(C)cc4)cc3)ccc2c1
InChIInChI=1S/C30H25F/c1-3-4-5-6-24-12-20-29-28(21-24)19-18-27(30(29)31)17-11-23-9-15-26(16-10-23)25-13-7-22(2)8-14-25/h3-4,7-10,12-16,18-21H,5-6H2,1-2H3/b4-3+
InChIKeyGZUOQBSFVXPBMF-ONEGZZNKSA-N
MW404.53 g/mol
LogP7.86
Rot. Bonds4

About 1-fluoro-2-[2-[4-(4-methylphenyl)phenyl]ethynyl]-6-[(E)-pent-3-enyl]naphthalene

1-fluoro-2-[2-[4-(4-methylphenyl)phenyl]ethynyl]-6-[(E)-pent-3-enyl]naphthalene (PubChem CID 139875847) has the molecular formula C30H25F and a molecular weight of 404.53 g/mol. Its IUPAC name is 1-fluoro-2-[2-[4-(4-methylphenyl)phenyl]ethynyl]-6-[(E)-pent-3-enyl]naphthalene.

Molecular Properties

Compound Name1-fluoro-2-[2-[4-(4-methylphenyl)phenyl]ethynyl]-6-[(E)-pent-3-enyl]naphthalene
PubChem CID139875847
Molecular FormulaC30H25F
Molecular Weight404.53 g/mol
Exact Mass404.19
IUPAC Name1-fluoro-2-[2-[4-(4-methylphenyl)phenyl]ethynyl]-6-[(E)-pent-3-enyl]naphthalene
SMILESC/C=C/CCc1ccc2c(F)c(C#Cc3ccc(-c4ccc(C)cc4)cc3)ccc2c1
InChIInChI=1S/C30H25F/c1-3-4-5-6-24-12-20-29-28(21-24)19-18-27(30(29)31)17-11-23-9-15-26(16-10-23)25-13-7-22(2)8-14-25/h3-4,7-10,12-16,18-21H,5-6H2,1-2H3/b4-3+
InChIKeyGZUOQBSFVXPBMF-ONEGZZNKSA-N
XLogP7.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.53
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-fluoro-6-hexyl-2-[2-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethyl]phenyl]ethynyl]naphthalene
CID 139876672
1-fluoro-6-[2-(4-hexylphenyl)ethyl]-2-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalene
CID 139876878
1-fluoro-6-[2-(4-methylcyclohexyl)ethyl]-2-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalene
CID 139876960
1-fluoro-2-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]-6-[2-(4-propylcyclohexyl)ethyl]naphthalene
CID 139876962
1-fluoro-2-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]-6-[2-(4-prop-2-enylcyclohexyl)ethyl]naphthalene
CID 139876196
1-fluoro-2-[2-(4-hexylphenyl)ethynyl]-6-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalene
CID 139876397
1-fluoro-2-[(E)-pent-3-enyl]-6-[2-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]ethynyl]naphthalene
CID 139876924
1-fluoro-2-methyl-6-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalene
CID 139876316
2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethynyl]-1-fluoro-6-[(E)-pent-3-enyl]naphthalene
CID 139851474
1-fluoro-6-[2-[4-[2-(4-methylphenyl)ethyl]phenyl]ethynyl]-2-[(E)-pent-3-enyl]naphthalene
CID 139876065
2-[2-[4-(4-but-3-enylphenyl)phenyl]ethynyl]-1-fluoro-6-propylnaphthalene
CID 139877478
1-fluoro-6-methyl-2-[2-[4-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]phenyl]ethynyl]naphthalene
CID 139877147

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-[2-[4-(4-methylphenyl)phenyl]ethynyl]-6-[(E)-pent-3-enyl]naphthalene?
The IUPAC name of 1-fluoro-2-[2-[4-(4-methylphenyl)phenyl]ethynyl]-6-[(E)-pent-3-enyl]naphthalene (CID 139875847) is 1-fluoro-2-[2-[4-(4-methylphenyl)phenyl]ethynyl]-6-[(E)-pent-3-enyl]naphthalene.
What is the SMILES notation for 1-fluoro-2-[2-[4-(4-methylphenyl)phenyl]ethynyl]-6-[(E)-pent-3-enyl]naphthalene?
The canonical SMILES for 1-fluoro-2-[2-[4-(4-methylphenyl)phenyl]ethynyl]-6-[(E)-pent-3-enyl]naphthalene is C/C=C/CCc1ccc2c(F)c(C#Cc3ccc(-c4ccc(C)cc4)cc3)ccc2c1.
What is the InChIKey of 1-fluoro-2-[2-[4-(4-methylphenyl)phenyl]ethynyl]-6-[(E)-pent-3-enyl]naphthalene?
The InChIKey is GZUOQBSFVXPBMF-ONEGZZNKSA-N. The full InChI is InChI=1S/C30H25F/c1-3-4-5-6-24-12-20-29-28(21-24)19-18-27(30(29)31)17-11-23-9-15-26(16-10-23)25-13-7-22(2)8-14-25/h3-4,7-10,12-16,18-21H,5-6H2,1-2H3/b4-3+.
What are the key properties of 1-fluoro-2-[2-[4-(4-methylphenyl)phenyl]ethynyl]-6-[(E)-pent-3-enyl]naphthalene?
1-fluoro-2-[2-[4-(4-methylphenyl)phenyl]ethynyl]-6-[(E)-pent-3-enyl]naphthalene has a molecular weight of 404.53 g/mol, XLogP of 7.86, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-[2-[4-(4-methylphenyl)phenyl]ethynyl]-6-[(E)-pent-3-enyl]naphthalene is sourced from PubChem (CID 139875847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).