2-[2-(4-chloro-3,5-difluorophenyl)ethynyl]-1-fluoro-6-[2-(4-hexylphenyl)ethyl]naphthalene

C32H28ClF3 — CID 139851608

IUPAC2-[2-(4-chloro-3,5-difluorophenyl)ethynyl]-1-fluoro-6-[2-(4-hexylphenyl)ethyl]naphthalene
SMILESCCCCCCc1ccc(CCc2ccc3c(F)c(C#Cc4cc(F)c(Cl)c(F)c4)ccc3c2)cc1
InChIInChI=1S/C32H28ClF3/c1-2-3-4-5-6-22-7-9-23(10-8-22)11-12-24-14-18-28-27(19-24)17-16-26(32(28)36)15-13-25-20-29(34)31(33)30(35)21-25/h7-10,14,16-21H,2-6,11-12H2,1H3
InChIKeySUWQWRBLWZIHOH-UHFFFAOYSA-N
MW505.02 g/mol
LogP9.22
Rot. Bonds8

About 2-[2-(4-chloro-3,5-difluorophenyl)ethynyl]-1-fluoro-6-[2-(4-hexylphenyl)ethyl]naphthalene

2-[2-(4-chloro-3,5-difluorophenyl)ethynyl]-1-fluoro-6-[2-(4-hexylphenyl)ethyl]naphthalene (PubChem CID 139851608) has the molecular formula C32H28ClF3 and a molecular weight of 505.02 g/mol. Its IUPAC name is 2-[2-(4-chloro-3,5-difluorophenyl)ethynyl]-1-fluoro-6-[2-(4-hexylphenyl)ethyl]naphthalene.

Molecular Properties

Compound Name2-[2-(4-chloro-3,5-difluorophenyl)ethynyl]-1-fluoro-6-[2-(4-hexylphenyl)ethyl]naphthalene
PubChem CID139851608
Molecular FormulaC32H28ClF3
Molecular Weight505.02 g/mol
Exact Mass504.18
IUPAC Name2-[2-(4-chloro-3,5-difluorophenyl)ethynyl]-1-fluoro-6-[2-(4-hexylphenyl)ethyl]naphthalene
SMILESCCCCCCc1ccc(CCc2ccc3c(F)c(C#Cc4cc(F)c(Cl)c(F)c4)ccc3c2)cc1
InChIInChI=1S/C32H28ClF3/c1-2-3-4-5-6-22-7-9-23(10-8-22)11-12-24-14-18-28-27(19-24)17-16-26(32(28)36)15-13-25-20-29(34)31(33)30(35)21-25/h7-10,14,16-21H,2-6,11-12H2,1H3
InChIKeySUWQWRBLWZIHOH-UHFFFAOYSA-N
XLogP9.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.02
LogP ≤ 59.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-chloro-3,5-difluorophenyl)ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 139850499
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
2-[2-(4-chloro-3,5-difluorophenyl)ethynyl]-1-fluoro-6-propylnaphthalene
CID 139851265
1-fluoro-6-[2-(4-pentylphenyl)ethyl]-2-[2-(4-pentylphenyl)ethynyl]naphthalene
CID 139876192
2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethyl]naphthalene
CID 139851602
2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-1-fluoro-6-[2-(4-hexylphenyl)ethyl]naphthalene
CID 139851403
2-[2-[4-[2-(4-butylphenyl)ethynyl]phenyl]ethynyl]-1-fluoro-6-heptylnaphthalene
CID 139877237
2-[2-(4-chloro-3,5-difluorophenyl)ethynyl]-7-heptylphenanthrene
CID 139883666
1-fluoro-6-hexyl-2-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139876067
2,6-difluoro-4-[2-(1-fluoro-6-heptylnaphthalen-2-yl)ethynyl]benzonitrile
CID 139850994
2-[2-(4-ethylphenyl)ethynyl]-1-fluoro-6-[2-(4-pentylphenyl)ethyl]naphthalene
CID 139877472

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chloro-3,5-difluorophenyl)ethynyl]-1-fluoro-6-[2-(4-hexylphenyl)ethyl]naphthalene?
The IUPAC name of 2-[2-(4-chloro-3,5-difluorophenyl)ethynyl]-1-fluoro-6-[2-(4-hexylphenyl)ethyl]naphthalene (CID 139851608) is 2-[2-(4-chloro-3,5-difluorophenyl)ethynyl]-1-fluoro-6-[2-(4-hexylphenyl)ethyl]naphthalene.
What is the SMILES notation for 2-[2-(4-chloro-3,5-difluorophenyl)ethynyl]-1-fluoro-6-[2-(4-hexylphenyl)ethyl]naphthalene?
The canonical SMILES for 2-[2-(4-chloro-3,5-difluorophenyl)ethynyl]-1-fluoro-6-[2-(4-hexylphenyl)ethyl]naphthalene is CCCCCCc1ccc(CCc2ccc3c(F)c(C#Cc4cc(F)c(Cl)c(F)c4)ccc3c2)cc1.
What is the InChIKey of 2-[2-(4-chloro-3,5-difluorophenyl)ethynyl]-1-fluoro-6-[2-(4-hexylphenyl)ethyl]naphthalene?
The InChIKey is SUWQWRBLWZIHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28ClF3/c1-2-3-4-5-6-22-7-9-23(10-8-22)11-12-24-14-18-28-27(19-24)17-16-26(32(28)36)15-13-25-20-29(34)31(33)30(35)21-25/h7-10,14,16-21H,2-6,11-12H2,1H3.
What are the key properties of 2-[2-(4-chloro-3,5-difluorophenyl)ethynyl]-1-fluoro-6-[2-(4-hexylphenyl)ethyl]naphthalene?
2-[2-(4-chloro-3,5-difluorophenyl)ethynyl]-1-fluoro-6-[2-(4-hexylphenyl)ethyl]naphthalene has a molecular weight of 505.02 g/mol, XLogP of 9.22, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chloro-3,5-difluorophenyl)ethynyl]-1-fluoro-6-[2-(4-hexylphenyl)ethyl]naphthalene is sourced from PubChem (CID 139851608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).