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

C35H29F — CID 139876225

IUPAC2-but-3-enyl-1-fluoro-6-[2-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]ethynyl]naphthalene
SMILESC=CCCc1ccc2cc(C#Cc3ccc(C#Cc4ccc(CC/C=C/C)cc4)cc3)ccc2c1F
InChIInChI=1S/C35H29F/c1-3-5-7-8-27-10-12-28(13-11-27)14-15-29-16-18-30(19-17-29)20-21-31-22-25-34-33(26-31)24-23-32(35(34)36)9-6-4-2/h3-5,10-13,16-19,22-26H,2,6-9H2,1H3/b5-3+
InChIKeyBKRGOOQZRZEARU-HWKANZROSA-N
MW468.62 g/mol
LogP8.41
Rot. Bonds6

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

2-but-3-enyl-1-fluoro-6-[2-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]ethynyl]naphthalene (PubChem CID 139876225) has the molecular formula C35H29F and a molecular weight of 468.62 g/mol. Its IUPAC name is 2-but-3-enyl-1-fluoro-6-[2-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]ethynyl]naphthalene.

Molecular Properties

Compound Name2-but-3-enyl-1-fluoro-6-[2-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]ethynyl]naphthalene
PubChem CID139876225
Molecular FormulaC35H29F
Molecular Weight468.62 g/mol
Exact Mass468.23
IUPAC Name2-but-3-enyl-1-fluoro-6-[2-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]ethynyl]naphthalene
SMILESC=CCCc1ccc2cc(C#Cc3ccc(C#Cc4ccc(CC/C=C/C)cc4)cc3)ccc2c1F
InChIInChI=1S/C35H29F/c1-3-5-7-8-27-10-12-28(13-11-27)14-15-29-16-18-30(19-17-29)20-21-31-22-25-34-33(26-31)24-23-32(35(34)36)9-6-4-2/h3-5,10-13,16-19,22-26H,2,6-9H2,1H3/b5-3+
InChIKeyBKRGOOQZRZEARU-HWKANZROSA-N
XLogP8.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.62
LogP ≤ 58.41
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-2-[(E)-pent-3-enyl]-6-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalene
CID 139875921
1-fluoro-2-[(E)-pent-3-enyl]-6-[2-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]ethynyl]naphthalene
CID 139876924
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-6-[2-[4-[2-(4-methylphenyl)ethyl]phenyl]ethynyl]-2-[(E)-pent-3-enyl]naphthalene
CID 139876065
2-ethyl-1-fluoro-6-[2-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]ethynyl]naphthalene
CID 139876968
6-[2-(4-but-3-enylphenyl)ethynyl]-1-fluoro-2-[2-(4-methylphenyl)ethyl]naphthalene
CID 139876900
2-but-3-enyl-6-[2-[4-(4-ethylphenyl)phenyl]ethynyl]-1-fluoronaphthalene
CID 139875904
1-fluoro-2-methyl-6-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]naphthalene
CID 139876316
2-but-3-enyl-1-fluoro-6-[2-[4-[2-(4-pentylphenyl)ethyl]phenyl]ethynyl]naphthalene
CID 139876660
1,2-difluoro-6-[2-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethyl]phenyl]ethynyl]naphthalene
CID 139857984
2-but-3-enyl-1-fluoro-6-[2-[4-(4-heptylphenyl)phenyl]ethynyl]naphthalene
CID 139877448

Frequently Asked Questions

What is the IUPAC name of 2-but-3-enyl-1-fluoro-6-[2-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]ethynyl]naphthalene?
The IUPAC name of 2-but-3-enyl-1-fluoro-6-[2-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]ethynyl]naphthalene (CID 139876225) is 2-but-3-enyl-1-fluoro-6-[2-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]ethynyl]naphthalene.
What is the SMILES notation for 2-but-3-enyl-1-fluoro-6-[2-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]ethynyl]naphthalene?
The canonical SMILES for 2-but-3-enyl-1-fluoro-6-[2-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]ethynyl]naphthalene is C=CCCc1ccc2cc(C#Cc3ccc(C#Cc4ccc(CC/C=C/C)cc4)cc3)ccc2c1F.
What is the InChIKey of 2-but-3-enyl-1-fluoro-6-[2-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]ethynyl]naphthalene?
The InChIKey is BKRGOOQZRZEARU-HWKANZROSA-N. The full InChI is InChI=1S/C35H29F/c1-3-5-7-8-27-10-12-28(13-11-27)14-15-29-16-18-30(19-17-29)20-21-31-22-25-34-33(26-31)24-23-32(35(34)36)9-6-4-2/h3-5,10-13,16-19,22-26H,2,6-9H2,1H3/b5-3+.
What are the key properties of 2-but-3-enyl-1-fluoro-6-[2-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]ethynyl]naphthalene?
2-but-3-enyl-1-fluoro-6-[2-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]ethynyl]naphthalene has a molecular weight of 468.62 g/mol, XLogP of 8.41, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enyl-1-fluoro-6-[2-[4-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]phenyl]ethynyl]naphthalene is sourced from PubChem (CID 139876225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).