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

C33H26ClF3 — CID 139850499

IUPAC2-[2-(4-chloro-3,5-difluorophenyl)ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene
SMILESCCCCCCCc1ccc(C#Cc2ccc3c(F)c(C#Cc4cc(F)c(Cl)c(F)c4)ccc3c2)cc1
InChIInChI=1S/C33H26ClF3/c1-2-3-4-5-6-7-23-8-10-24(11-9-23)12-13-25-15-19-29-28(20-25)18-17-27(33(29)37)16-14-26-21-30(35)32(34)31(36)22-26/h8-11,15,17-22H,2-7H2,1H3
InChIKeyCLHDUWALKUZMSK-UHFFFAOYSA-N
MW515.02 g/mol
LogP9.22
Rot. Bonds6

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

2-[2-(4-chloro-3,5-difluorophenyl)ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene (PubChem CID 139850499) has the molecular formula C33H26ClF3 and a molecular weight of 515.02 g/mol. Its IUPAC name is 2-[2-(4-chloro-3,5-difluorophenyl)ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene.

Molecular Properties

Compound Name2-[2-(4-chloro-3,5-difluorophenyl)ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene
PubChem CID139850499
Molecular FormulaC33H26ClF3
Molecular Weight515.02 g/mol
Exact Mass514.17
IUPAC Name2-[2-(4-chloro-3,5-difluorophenyl)ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene
SMILESCCCCCCCc1ccc(C#Cc2ccc3c(F)c(C#Cc4cc(F)c(Cl)c(F)c4)ccc3c2)cc1
InChIInChI=1S/C33H26ClF3/c1-2-3-4-5-6-7-23-8-10-24(11-9-23)12-13-25-15-19-29-28(20-25)18-17-27(33(29)37)16-14-26-21-30(35)32(34)31(36)22-26/h8-11,15,17-22H,2-7H2,1H3
InChIKeyCLHDUWALKUZMSK-UHFFFAOYSA-N
XLogP9.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.02
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-hexylphenyl)ethyl]naphthalene
CID 139851608
2-[2-(4-butylphenyl)ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 139876452
2-[2-(4-chloro-3,5-difluorophenyl)ethynyl]-7-heptylphenanthrene
CID 139883666
2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethyl)phenyl]ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 139850584
2-[2-[4-[2-(4-butylphenyl)ethynyl]phenyl]ethynyl]-1-fluoro-6-heptylnaphthalene
CID 139877237
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
1-fluoro-6-hexyl-2-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139876067
1-fluoro-6-[2-(4-pentylphenyl)ethyl]-2-[2-(4-pentylphenyl)ethynyl]naphthalene
CID 139876192
1-fluoro-2-[2-[4-[2-(4-heptylphenyl)ethynyl]phenyl]ethynyl]-6-methylnaphthalene
CID 139875804
1-fluoro-6-pentyl-2-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139876678
2-[2-(4-chloro-3,5-difluorophenyl)ethynyl]-1-fluoro-6-propylnaphthalene
CID 139851265

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chloro-3,5-difluorophenyl)ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene?
The IUPAC name of 2-[2-(4-chloro-3,5-difluorophenyl)ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene (CID 139850499) is 2-[2-(4-chloro-3,5-difluorophenyl)ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene.
What is the SMILES notation for 2-[2-(4-chloro-3,5-difluorophenyl)ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene?
The canonical SMILES for 2-[2-(4-chloro-3,5-difluorophenyl)ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene is CCCCCCCc1ccc(C#Cc2ccc3c(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-heptylphenyl)ethynyl]naphthalene?
The InChIKey is CLHDUWALKUZMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26ClF3/c1-2-3-4-5-6-7-23-8-10-24(11-9-23)12-13-25-15-19-29-28(20-25)18-17-27(33(29)37)16-14-26-21-30(35)32(34)31(36)22-26/h8-11,15,17-22H,2-7H2,1H3.
What are the key properties of 2-[2-(4-chloro-3,5-difluorophenyl)ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene?
2-[2-(4-chloro-3,5-difluorophenyl)ethynyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene has a molecular weight of 515.02 g/mol, XLogP of 9.22, 6 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-heptylphenyl)ethynyl]naphthalene is sourced from PubChem (CID 139850499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).