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

C31H27F — CID 139875768

IUPAC2-(4-ethylphenyl)-1-fluoro-6-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalene
SMILESC/C=C/CCc1ccc(C#Cc2ccc3c(F)c(-c4ccc(CC)cc4)ccc3c2)cc1
InChIInChI=1S/C31H27F/c1-3-5-6-7-24-8-10-25(11-9-24)12-13-26-16-20-30-28(22-26)19-21-29(31(30)32)27-17-14-23(4-2)15-18-27/h3,5,8-11,14-22H,4,6-7H2,1-2H3/b5-3+
InChIKeyKXMYCMBUHARQJM-HWKANZROSA-N
MW418.56 g/mol
LogP8.12
Rot. Bonds5

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

2-(4-ethylphenyl)-1-fluoro-6-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalene (PubChem CID 139875768) has the molecular formula C31H27F and a molecular weight of 418.56 g/mol. Its IUPAC name is 2-(4-ethylphenyl)-1-fluoro-6-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalene.

Molecular Properties

Compound Name2-(4-ethylphenyl)-1-fluoro-6-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalene
PubChem CID139875768
Molecular FormulaC31H27F
Molecular Weight418.56 g/mol
Exact Mass418.21
IUPAC Name2-(4-ethylphenyl)-1-fluoro-6-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalene
SMILESC/C=C/CCc1ccc(C#Cc2ccc3c(F)c(-c4ccc(CC)cc4)ccc3c2)cc1
InChIInChI=1S/C31H27F/c1-3-5-6-7-24-8-10-25(11-9-24)12-13-26-16-20-30-28(22-26)19-21-29(31(30)32)27-17-14-23(4-2)15-18-27/h3,5,8-11,14-22H,4,6-7H2,1-2H3/b5-3+
InChIKeyKXMYCMBUHARQJM-HWKANZROSA-N
XLogP8.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.56
LogP ≤ 58.12
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

6-[2-(4-butylphenyl)ethynyl]-1-fluoro-2-[4-[(E)-pent-3-enyl]phenyl]naphthalene
CID 139877090
2-ethyl-1-fluoro-6-[2-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]ethynyl]naphthalene
CID 139876968
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
1,2,3-trifluoro-6-[2-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]ethynyl]naphthalene
CID 139857279
1-fluoro-2-[(E)-pent-3-enyl]-6-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalene
CID 139875921
1,2-difluoro-6-[2-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethyl]phenyl]ethynyl]naphthalene
CID 139857984
2-(4-ethylphenyl)-1-fluoro-6-[2-(4-hexylphenyl)ethynyl]naphthalene
CID 139877520
1-fluoro-2-[(E)-pent-3-enyl]-6-[2-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethyl]phenyl]ethynyl]naphthalene
CID 139877514
1-fluoro-2-[2-[4-[(E)-pent-3-enyl]phenyl]ethyl]-6-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalene
CID 139876386
1-fluoro-2-[2-(4-hexylphenyl)ethynyl]-6-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalene
CID 139876397
1-fluoro-6-[2-[4-[2-(4-methylphenyl)ethyl]phenyl]ethynyl]-2-[(E)-pent-3-enyl]naphthalene
CID 139876065

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylphenyl)-1-fluoro-6-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalene?
The IUPAC name of 2-(4-ethylphenyl)-1-fluoro-6-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalene (CID 139875768) is 2-(4-ethylphenyl)-1-fluoro-6-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalene.
What is the SMILES notation for 2-(4-ethylphenyl)-1-fluoro-6-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalene?
The canonical SMILES for 2-(4-ethylphenyl)-1-fluoro-6-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalene is C/C=C/CCc1ccc(C#Cc2ccc3c(F)c(-c4ccc(CC)cc4)ccc3c2)cc1.
What is the InChIKey of 2-(4-ethylphenyl)-1-fluoro-6-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalene?
The InChIKey is KXMYCMBUHARQJM-HWKANZROSA-N. The full InChI is InChI=1S/C31H27F/c1-3-5-6-7-24-8-10-25(11-9-24)12-13-26-16-20-30-28(22-26)19-21-29(31(30)32)27-17-14-23(4-2)15-18-27/h3,5,8-11,14-22H,4,6-7H2,1-2H3/b5-3+.
What are the key properties of 2-(4-ethylphenyl)-1-fluoro-6-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalene?
2-(4-ethylphenyl)-1-fluoro-6-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalene has a molecular weight of 418.56 g/mol, XLogP of 8.12, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylphenyl)-1-fluoro-6-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalene is sourced from PubChem (CID 139875768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).