2-[2-(4-ethylphenyl)ethynyl]-1-fluoro-6-[2-(4-pentylphenyl)ethyl]naphthalene

C33H33F — CID 139877472

IUPAC2-[2-(4-ethylphenyl)ethynyl]-1-fluoro-6-[2-(4-pentylphenyl)ethyl]naphthalene
SMILESCCCCCc1ccc(CCc2ccc3c(F)c(C#Cc4ccc(CC)cc4)ccc3c2)cc1
InChIInChI=1S/C33H33F/c1-3-5-6-7-26-12-14-27(15-13-26)16-17-29-19-23-32-31(24-29)22-21-30(33(32)34)20-18-28-10-8-25(4-2)9-11-28/h8-15,19,21-24H,3-7,16-17H2,1-2H3
InChIKeyDYBQVJBHYIFJQO-UHFFFAOYSA-N
MW448.63 g/mol
LogP8.46
Rot. Bonds8

About 2-[2-(4-ethylphenyl)ethynyl]-1-fluoro-6-[2-(4-pentylphenyl)ethyl]naphthalene

2-[2-(4-ethylphenyl)ethynyl]-1-fluoro-6-[2-(4-pentylphenyl)ethyl]naphthalene (PubChem CID 139877472) has the molecular formula C33H33F and a molecular weight of 448.63 g/mol. Its IUPAC name is 2-[2-(4-ethylphenyl)ethynyl]-1-fluoro-6-[2-(4-pentylphenyl)ethyl]naphthalene.

Molecular Properties

Compound Name2-[2-(4-ethylphenyl)ethynyl]-1-fluoro-6-[2-(4-pentylphenyl)ethyl]naphthalene
PubChem CID139877472
Molecular FormulaC33H33F
Molecular Weight448.63 g/mol
Exact Mass448.26
IUPAC Name2-[2-(4-ethylphenyl)ethynyl]-1-fluoro-6-[2-(4-pentylphenyl)ethyl]naphthalene
SMILESCCCCCc1ccc(CCc2ccc3c(F)c(C#Cc4ccc(CC)cc4)ccc3c2)cc1
InChIInChI=1S/C33H33F/c1-3-5-6-7-26-12-14-27(15-13-26)16-17-29-19-23-32-31(24-29)22-21-30(33(32)34)20-18-28-10-8-25(4-2)9-11-28/h8-15,19,21-24H,3-7,16-17H2,1-2H3
InChIKeyDYBQVJBHYIFJQO-UHFFFAOYSA-N
XLogP8.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.63
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-fluoro-6-[2-(4-pentylphenyl)ethyl]-2-[2-(4-pentylphenyl)ethynyl]naphthalene
CID 139876192
1-fluoro-6-heptyl-2-[2-[4-[2-(4-pentylphenyl)ethyl]phenyl]ethynyl]naphthalene
CID 139876285
1-fluoro-6-heptyl-2-[2-[4-[2-(4-heptylphenyl)ethyl]phenyl]ethynyl]naphthalene
CID 139876181
6-ethyl-1-fluoro-2-[2-[4-[2-(4-pentylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139877504
1-fluoro-6-pentyl-2-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139876678
2-[2-[4-[2-(4-butylphenyl)ethynyl]phenyl]ethynyl]-1-fluoro-6-heptylnaphthalene
CID 139877237
1-fluoro-6-hexyl-2-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139876067
2-[2-(4-butylphenyl)ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 139876452
1-fluoro-6-[2-(4-hexylphenyl)ethyl]-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]naphthalene
CID 139851030
4-[2-[6-[2-(4-ethylphenyl)ethyl]-1-fluoronaphthalen-2-yl]ethynyl]benzonitrile
CID 139851337
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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethylphenyl)ethynyl]-1-fluoro-6-[2-(4-pentylphenyl)ethyl]naphthalene?
The IUPAC name of 2-[2-(4-ethylphenyl)ethynyl]-1-fluoro-6-[2-(4-pentylphenyl)ethyl]naphthalene (CID 139877472) is 2-[2-(4-ethylphenyl)ethynyl]-1-fluoro-6-[2-(4-pentylphenyl)ethyl]naphthalene.
What is the SMILES notation for 2-[2-(4-ethylphenyl)ethynyl]-1-fluoro-6-[2-(4-pentylphenyl)ethyl]naphthalene?
The canonical SMILES for 2-[2-(4-ethylphenyl)ethynyl]-1-fluoro-6-[2-(4-pentylphenyl)ethyl]naphthalene is CCCCCc1ccc(CCc2ccc3c(F)c(C#Cc4ccc(CC)cc4)ccc3c2)cc1.
What is the InChIKey of 2-[2-(4-ethylphenyl)ethynyl]-1-fluoro-6-[2-(4-pentylphenyl)ethyl]naphthalene?
The InChIKey is DYBQVJBHYIFJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F/c1-3-5-6-7-26-12-14-27(15-13-26)16-17-29-19-23-32-31(24-29)22-21-30(33(32)34)20-18-28-10-8-25(4-2)9-11-28/h8-15,19,21-24H,3-7,16-17H2,1-2H3.
What are the key properties of 2-[2-(4-ethylphenyl)ethynyl]-1-fluoro-6-[2-(4-pentylphenyl)ethyl]naphthalene?
2-[2-(4-ethylphenyl)ethynyl]-1-fluoro-6-[2-(4-pentylphenyl)ethyl]naphthalene has a molecular weight of 448.63 g/mol, XLogP of 8.46, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-ethylphenyl)ethynyl]-1-fluoro-6-[2-(4-pentylphenyl)ethyl]naphthalene is sourced from PubChem (CID 139877472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).