2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-6-(4-ethoxy-2,6-difluorophenyl)-1-fluoronaphthalene

C26H18ClF5O — CID 139874921

IUPAC2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-6-(4-ethoxy-2,6-difluorophenyl)-1-fluoronaphthalene
SMILESCCOc1cc(F)c(-c2ccc3c(F)c(CCc4cc(F)c(Cl)c(F)c4)ccc3c2)c(F)c1
InChIInChI=1S/C26H18ClF5O/c1-2-33-18-12-20(28)24(21(29)13-18)17-7-8-19-16(11-17)6-5-15(26(19)32)4-3-14-9-22(30)25(27)23(31)10-14/h5-13H,2-4H2,1H3
InChIKeyDHLALGKMFNLHOI-UHFFFAOYSA-N
MW476.87 g/mol
LogP8.04
Rot. Bonds6

About 2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-6-(4-ethoxy-2,6-difluorophenyl)-1-fluoronaphthalene

2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-6-(4-ethoxy-2,6-difluorophenyl)-1-fluoronaphthalene (PubChem CID 139874921) has the molecular formula C26H18ClF5O and a molecular weight of 476.87 g/mol. Its IUPAC name is 2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-6-(4-ethoxy-2,6-difluorophenyl)-1-fluoronaphthalene.

Molecular Properties

Compound Name2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-6-(4-ethoxy-2,6-difluorophenyl)-1-fluoronaphthalene
PubChem CID139874921
Molecular FormulaC26H18ClF5O
Molecular Weight476.87 g/mol
Exact Mass476.10
IUPAC Name2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-6-(4-ethoxy-2,6-difluorophenyl)-1-fluoronaphthalene
SMILESCCOc1cc(F)c(-c2ccc3c(F)c(CCc4cc(F)c(Cl)c(F)c4)ccc3c2)c(F)c1
InChIInChI=1S/C26H18ClF5O/c1-2-33-18-12-20(28)24(21(29)13-18)17-7-8-19-16(11-17)6-5-15(26(19)32)4-3-14-9-22(30)25(27)23(31)10-14/h5-13H,2-4H2,1H3
InChIKeyDHLALGKMFNLHOI-UHFFFAOYSA-N
XLogP8.04
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.87
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[6-[2-(4-chloro-3,5-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-ethoxypyrimidine
CID 139871361
6-(4-ethoxy-2,6-difluorophenyl)-1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalene
CID 139875560
2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-1-fluoro-6-(4-propoxyphenyl)naphthalene
CID 139873058
2-[2-(4-chloro-3-fluorophenyl)ethyl]-6-(4-ethyl-2,6-difluorophenyl)-1-fluoronaphthalene
CID 139870746
6-(4-butyl-2,6-difluorophenyl)-2-[2-(4-chlorophenyl)ethyl]-1-fluoronaphthalene
CID 139873026
2-[2-(4-chloro-3-fluorophenyl)ethyl]-6-[2,6-difluoro-4-(methoxymethyl)phenyl]-1-fluoronaphthalene
CID 139875278
6-(2,6-difluoro-4-propylphenyl)-1-fluoro-2-[2-(4-fluorophenyl)ethyl]naphthalene
CID 139871753
6-[2-(4-butoxyphenyl)ethyl]-2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-1-fluoronaphthalene
CID 139871856
2-[2-(4-chlorophenyl)ethyl]-6-[2-(4-ethoxyphenyl)ethyl]-1-fluoronaphthalene
CID 139870838
4-[2-[6-(2,6-difluoro-4-propoxyphenyl)-1-fluoronaphthalen-2-yl]ethyl]benzonitrile
CID 139872531
2-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethyl]-6-(4-ethoxy-2-fluorophenyl)-1-fluoronaphthalene
CID 139873269
2-[6-[2-(4-chloro-3,5-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-propylpyridine
CID 139872572

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-6-(4-ethoxy-2,6-difluorophenyl)-1-fluoronaphthalene?
The IUPAC name of 2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-6-(4-ethoxy-2,6-difluorophenyl)-1-fluoronaphthalene (CID 139874921) is 2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-6-(4-ethoxy-2,6-difluorophenyl)-1-fluoronaphthalene.
What is the SMILES notation for 2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-6-(4-ethoxy-2,6-difluorophenyl)-1-fluoronaphthalene?
The canonical SMILES for 2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-6-(4-ethoxy-2,6-difluorophenyl)-1-fluoronaphthalene is CCOc1cc(F)c(-c2ccc3c(F)c(CCc4cc(F)c(Cl)c(F)c4)ccc3c2)c(F)c1.
What is the InChIKey of 2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-6-(4-ethoxy-2,6-difluorophenyl)-1-fluoronaphthalene?
The InChIKey is DHLALGKMFNLHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClF5O/c1-2-33-18-12-20(28)24(21(29)13-18)17-7-8-19-16(11-17)6-5-15(26(19)32)4-3-14-9-22(30)25(27)23(31)10-14/h5-13H,2-4H2,1H3.
What are the key properties of 2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-6-(4-ethoxy-2,6-difluorophenyl)-1-fluoronaphthalene?
2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-6-(4-ethoxy-2,6-difluorophenyl)-1-fluoronaphthalene has a molecular weight of 476.87 g/mol, XLogP of 8.04, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-6-(4-ethoxy-2,6-difluorophenyl)-1-fluoronaphthalene is sourced from PubChem (CID 139874921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).