1,2,3-trifluoro-6-[2-[2-fluoro-4-[4-(2-methoxyethyl)phenyl]phenyl]ethynyl]naphthalene

C27H18F4O — CID 139858832

IUPAC1,2,3-trifluoro-6-[2-[2-fluoro-4-[4-(2-methoxyethyl)phenyl]phenyl]ethynyl]naphthalene
SMILESCOCCc1ccc(-c2ccc(C#Cc3ccc4c(F)c(F)c(F)cc4c3)c(F)c2)cc1
InChIInChI=1S/C27H18F4O/c1-32-13-12-17-2-6-19(7-3-17)21-10-9-20(24(28)15-21)8-4-18-5-11-23-22(14-18)16-25(29)27(31)26(23)30/h2-3,5-7,9-11,14-16H,12-13H2,1H3
InChIKeyPVOLKCCJUVPORX-UHFFFAOYSA-N
MW434.43 g/mol
LogP6.65
Rot. Bonds4

About 1,2,3-trifluoro-6-[2-[2-fluoro-4-[4-(2-methoxyethyl)phenyl]phenyl]ethynyl]naphthalene

1,2,3-trifluoro-6-[2-[2-fluoro-4-[4-(2-methoxyethyl)phenyl]phenyl]ethynyl]naphthalene (PubChem CID 139858832) has the molecular formula C27H18F4O and a molecular weight of 434.43 g/mol. Its IUPAC name is 1,2,3-trifluoro-6-[2-[2-fluoro-4-[4-(2-methoxyethyl)phenyl]phenyl]ethynyl]naphthalene.

Molecular Properties

Compound Name1,2,3-trifluoro-6-[2-[2-fluoro-4-[4-(2-methoxyethyl)phenyl]phenyl]ethynyl]naphthalene
PubChem CID139858832
Molecular FormulaC27H18F4O
Molecular Weight434.43 g/mol
Exact Mass434.13
IUPAC Name1,2,3-trifluoro-6-[2-[2-fluoro-4-[4-(2-methoxyethyl)phenyl]phenyl]ethynyl]naphthalene
SMILESCOCCc1ccc(-c2ccc(C#Cc3ccc4c(F)c(F)c(F)cc4c3)c(F)c2)cc1
InChIInChI=1S/C27H18F4O/c1-32-13-12-17-2-6-19(7-3-17)21-10-9-20(24(28)15-21)8-4-18-5-11-23-22(14-18)16-25(29)27(31)26(23)30/h2-3,5-7,9-11,14-16H,12-13H2,1H3
InChIKeyPVOLKCCJUVPORX-UHFFFAOYSA-N
XLogP6.65
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.43
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,2,3-trifluoro-6-[2-[2-fluoro-4-[4-(2-methoxyethyl)phenyl]phenyl]ethynyl]naphthalene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,2,3-trifluoro-6-[2-[2-fluoro-4-[4-(3-methoxypropyl)phenyl]phenyl]ethynyl]naphthalene
CID 139859576
2-[3-fluoro-4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]-5-(2-methoxyethyl)pyridine
CID 139857991
1,2,3-trifluoro-6-[2-[2-fluoro-4-(4-methylphenyl)phenyl]ethynyl]naphthalene
CID 139846553
6-[2-[4-[2-(4-butylphenyl)ethynyl]-2-fluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139859425
6-[2-[4-(4-ethyl-2,6-difluorophenyl)-2-fluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139847315
2-fluoro-6-[2-[2-fluoro-4-[4-(3-methoxypropyl)phenyl]phenyl]ethynyl]naphthalene
CID 139858176
5-(2-methoxyethyl)-2-[2-[4-[2-(5,6,7-trifluoronaphthalen-2-yl)ethynyl]phenyl]ethyl]pyridine
CID 139857673
6-[2-[4-(4-ethylphenyl)-2-fluorophenyl]ethynyl]-1,2-difluoronaphthalene
CID 139847137
2,3-difluoro-6-[2-[2-fluoro-4-[4-(methoxymethyl)phenyl]phenyl]ethynyl]naphthalene
CID 139858391
1,2,3-trifluoro-6-[2-[2-fluoro-4-(2-fluoro-4-heptylphenyl)phenyl]ethynyl]naphthalene
CID 139846887
1,2,3,8-tetrafluoro-6-[2-[2-fluoro-4-(4-propylphenyl)phenyl]ethynyl]naphthalene
CID 139846928
1,2,3-trifluoro-6-[2-[4-[4-[(E)-pent-3-enyl]phenyl]phenyl]ethynyl]naphthalene
CID 139857279

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trifluoro-6-[2-[2-fluoro-4-[4-(2-methoxyethyl)phenyl]phenyl]ethynyl]naphthalene?
The IUPAC name of 1,2,3-trifluoro-6-[2-[2-fluoro-4-[4-(2-methoxyethyl)phenyl]phenyl]ethynyl]naphthalene (CID 139858832) is 1,2,3-trifluoro-6-[2-[2-fluoro-4-[4-(2-methoxyethyl)phenyl]phenyl]ethynyl]naphthalene.
What is the SMILES notation for 1,2,3-trifluoro-6-[2-[2-fluoro-4-[4-(2-methoxyethyl)phenyl]phenyl]ethynyl]naphthalene?
The canonical SMILES for 1,2,3-trifluoro-6-[2-[2-fluoro-4-[4-(2-methoxyethyl)phenyl]phenyl]ethynyl]naphthalene is COCCc1ccc(-c2ccc(C#Cc3ccc4c(F)c(F)c(F)cc4c3)c(F)c2)cc1.
What is the InChIKey of 1,2,3-trifluoro-6-[2-[2-fluoro-4-[4-(2-methoxyethyl)phenyl]phenyl]ethynyl]naphthalene?
The InChIKey is PVOLKCCJUVPORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18F4O/c1-32-13-12-17-2-6-19(7-3-17)21-10-9-20(24(28)15-21)8-4-18-5-11-23-22(14-18)16-25(29)27(31)26(23)30/h2-3,5-7,9-11,14-16H,12-13H2,1H3.
What are the key properties of 1,2,3-trifluoro-6-[2-[2-fluoro-4-[4-(2-methoxyethyl)phenyl]phenyl]ethynyl]naphthalene?
1,2,3-trifluoro-6-[2-[2-fluoro-4-[4-(2-methoxyethyl)phenyl]phenyl]ethynyl]naphthalene has a molecular weight of 434.43 g/mol, XLogP of 6.65, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trifluoro-6-[2-[2-fluoro-4-[4-(2-methoxyethyl)phenyl]phenyl]ethynyl]naphthalene is sourced from PubChem (CID 139858832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).