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

C33H31F — CID 139877090

IUPAC6-[2-(4-butylphenyl)ethynyl]-1-fluoro-2-[4-[(E)-pent-3-enyl]phenyl]naphthalene
SMILESC/C=C/CCc1ccc(-c2ccc3cc(C#Cc4ccc(CCCC)cc4)ccc3c2F)cc1
InChIInChI=1S/C33H31F/c1-3-5-7-9-26-16-19-29(20-17-26)31-23-21-30-24-28(18-22-32(30)33(31)34)15-14-27-12-10-25(11-13-27)8-6-4-2/h3,5,10-13,16-24H,4,6-9H2,1-2H3/b5-3+
InChIKeyKSYMGWGBSGMFPE-HWKANZROSA-N
MW446.61 g/mol
LogP8.90
Rot. Bonds7

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

6-[2-(4-butylphenyl)ethynyl]-1-fluoro-2-[4-[(E)-pent-3-enyl]phenyl]naphthalene (PubChem CID 139877090) has the molecular formula C33H31F and a molecular weight of 446.61 g/mol. Its IUPAC name is 6-[2-(4-butylphenyl)ethynyl]-1-fluoro-2-[4-[(E)-pent-3-enyl]phenyl]naphthalene.

Molecular Properties

Compound Name6-[2-(4-butylphenyl)ethynyl]-1-fluoro-2-[4-[(E)-pent-3-enyl]phenyl]naphthalene
PubChem CID139877090
Molecular FormulaC33H31F
Molecular Weight446.61 g/mol
Exact Mass446.24
IUPAC Name6-[2-(4-butylphenyl)ethynyl]-1-fluoro-2-[4-[(E)-pent-3-enyl]phenyl]naphthalene
SMILESC/C=C/CCc1ccc(-c2ccc3cc(C#Cc4ccc(CCCC)cc4)ccc3c2F)cc1
InChIInChI=1S/C33H31F/c1-3-5-7-9-26-16-19-29(20-17-26)31-23-21-30-24-28(18-22-32(30)33(31)34)15-14-27-12-10-25(11-13-27)8-6-4-2/h3,5,10-13,16-24H,4,6-9H2,1-2H3/b5-3+
InChIKeyKSYMGWGBSGMFPE-HWKANZROSA-N
XLogP8.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.61
LogP ≤ 58.90
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

2-(4-ethylphenyl)-1-fluoro-6-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalene
CID 139875768
1-fluoro-2-[2-(4-hexylphenyl)ethynyl]-6-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalene
CID 139876397
1-fluoro-6-[2-(4-hexylphenyl)ethynyl]-2-(4-pentylphenyl)naphthalene
CID 139876040
1-fluoro-2-(4-heptylphenyl)-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 139876950
6-[2-(4-butylphenyl)ethynyl]-2-(4-chlorophenyl)-1-fluoronaphthalene
CID 139850745
6-[2-(4-butylphenyl)ethynyl]-1-fluoro-2-[4-(trifluoromethyl)phenyl]naphthalene
CID 139850769
2-(4-ethylphenyl)-1-fluoro-6-[2-(4-hexylphenyl)ethynyl]naphthalene
CID 139877520
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-(4-chlorophenyl)-1-fluoro-6-[2-(4-pentylphenyl)ethynyl]naphthalene
CID 139850571
1-fluoro-6-[2-(4-hexylphenyl)ethyl]-2-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalene
CID 139876878
1-fluoro-6-hexyl-2-[2-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethyl]phenyl]ethynyl]naphthalene
CID 139876672

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-butylphenyl)ethynyl]-1-fluoro-2-[4-[(E)-pent-3-enyl]phenyl]naphthalene?
The IUPAC name of 6-[2-(4-butylphenyl)ethynyl]-1-fluoro-2-[4-[(E)-pent-3-enyl]phenyl]naphthalene (CID 139877090) is 6-[2-(4-butylphenyl)ethynyl]-1-fluoro-2-[4-[(E)-pent-3-enyl]phenyl]naphthalene.
What is the SMILES notation for 6-[2-(4-butylphenyl)ethynyl]-1-fluoro-2-[4-[(E)-pent-3-enyl]phenyl]naphthalene?
The canonical SMILES for 6-[2-(4-butylphenyl)ethynyl]-1-fluoro-2-[4-[(E)-pent-3-enyl]phenyl]naphthalene is C/C=C/CCc1ccc(-c2ccc3cc(C#Cc4ccc(CCCC)cc4)ccc3c2F)cc1.
What is the InChIKey of 6-[2-(4-butylphenyl)ethynyl]-1-fluoro-2-[4-[(E)-pent-3-enyl]phenyl]naphthalene?
The InChIKey is KSYMGWGBSGMFPE-HWKANZROSA-N. The full InChI is InChI=1S/C33H31F/c1-3-5-7-9-26-16-19-29(20-17-26)31-23-21-30-24-28(18-22-32(30)33(31)34)15-14-27-12-10-25(11-13-27)8-6-4-2/h3,5,10-13,16-24H,4,6-9H2,1-2H3/b5-3+.
What are the key properties of 6-[2-(4-butylphenyl)ethynyl]-1-fluoro-2-[4-[(E)-pent-3-enyl]phenyl]naphthalene?
6-[2-(4-butylphenyl)ethynyl]-1-fluoro-2-[4-[(E)-pent-3-enyl]phenyl]naphthalene has a molecular weight of 446.61 g/mol, XLogP of 8.90, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-butylphenyl)ethynyl]-1-fluoro-2-[4-[(E)-pent-3-enyl]phenyl]naphthalene is sourced from PubChem (CID 139877090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).