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

C27H22ClF3O — CID 139873058

IUPAC2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-1-fluoro-6-(4-propoxyphenyl)naphthalene
SMILESCCCOc1ccc(-c2ccc3c(F)c(CCc4cc(F)c(Cl)c(F)c4)ccc3c2)cc1
InChIInChI=1S/C27H22ClF3O/c1-2-13-32-22-10-7-18(8-11-22)20-9-12-23-21(16-20)6-5-19(27(23)31)4-3-17-14-24(29)26(28)25(30)15-17/h5-12,14-16H,2-4,13H2,1H3
InChIKeyJGZWDBKJMNYHQJ-UHFFFAOYSA-N
MW454.92 g/mol
LogP8.15
Rot. Bonds7

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

2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-1-fluoro-6-(4-propoxyphenyl)naphthalene (PubChem CID 139873058) has the molecular formula C27H22ClF3O and a molecular weight of 454.92 g/mol. Its IUPAC name is 2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-1-fluoro-6-(4-propoxyphenyl)naphthalene.

Molecular Properties

Compound Name2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-1-fluoro-6-(4-propoxyphenyl)naphthalene
PubChem CID139873058
Molecular FormulaC27H22ClF3O
Molecular Weight454.92 g/mol
Exact Mass454.13
IUPAC Name2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-1-fluoro-6-(4-propoxyphenyl)naphthalene
SMILESCCCOc1ccc(-c2ccc3c(F)c(CCc4cc(F)c(Cl)c(F)c4)ccc3c2)cc1
InChIInChI=1S/C27H22ClF3O/c1-2-13-32-22-10-7-18(8-11-22)20-9-12-23-21(16-20)6-5-19(27(23)31)4-3-17-14-24(29)26(28)25(30)15-17/h5-12,14-16H,2-4,13H2,1H3
InChIKeyJGZWDBKJMNYHQJ-UHFFFAOYSA-N
XLogP8.15
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.92
LogP ≤ 58.15
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

6-[2-(4-butoxyphenyl)ethyl]-2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-1-fluoronaphthalene
CID 139871856
2-[2-(4-chlorophenyl)ethyl]-1-fluoro-6-(4-pentoxyphenyl)naphthalene
CID 139874640
2-[2-(4-chloro-3-fluorophenyl)ethyl]-1-fluoro-6-(4-heptoxyphenyl)naphthalene
CID 139873183
2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-6-(4-ethoxy-2,6-difluorophenyl)-1-fluoronaphthalene
CID 139874921
2-[6-[2-(4-chloro-3,5-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-ethoxypyrimidine
CID 139871361
6-[2-(4-butoxyphenyl)ethyl]-1-fluoro-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene
CID 139871473
2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-1-fluoro-6-[2-(4-prop-2-enoxyphenyl)ethyl]naphthalene
CID 139874139
2-[2-[6-[2-(4-chloro-3,5-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-pentoxypyridine
CID 139873909
1-fluoro-6-(4-pentoxyphenyl)-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]naphthalene
CID 139873720
1-fluoro-6-(4-pentoxyphenyl)-2-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene
CID 139874209
1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6-(4-pentoxyphenyl)naphthalene
CID 139873703
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]-1-fluoro-6-(4-propoxyphenyl)naphthalene?
The IUPAC name of 2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-1-fluoro-6-(4-propoxyphenyl)naphthalene (CID 139873058) is 2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-1-fluoro-6-(4-propoxyphenyl)naphthalene.
What is the SMILES notation for 2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-1-fluoro-6-(4-propoxyphenyl)naphthalene?
The canonical SMILES for 2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-1-fluoro-6-(4-propoxyphenyl)naphthalene is CCCOc1ccc(-c2ccc3c(F)c(CCc4cc(F)c(Cl)c(F)c4)ccc3c2)cc1.
What is the InChIKey of 2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-1-fluoro-6-(4-propoxyphenyl)naphthalene?
The InChIKey is JGZWDBKJMNYHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClF3O/c1-2-13-32-22-10-7-18(8-11-22)20-9-12-23-21(16-20)6-5-19(27(23)31)4-3-17-14-24(29)26(28)25(30)15-17/h5-12,14-16H,2-4,13H2,1H3.
What are the key properties of 2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-1-fluoro-6-(4-propoxyphenyl)naphthalene?
2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-1-fluoro-6-(4-propoxyphenyl)naphthalene has a molecular weight of 454.92 g/mol, XLogP of 8.15, 7 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]-1-fluoro-6-(4-propoxyphenyl)naphthalene is sourced from PubChem (CID 139873058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).