2-[2-(3,4-difluorophenyl)ethyl]-1-fluoro-6-[2-(2-fluoro-4-heptoxyphenyl)ethyl]naphthalene

C33H34F4O — CID 139874389

IUPAC2-[2-(3,4-difluorophenyl)ethyl]-1-fluoro-6-[2-(2-fluoro-4-heptoxyphenyl)ethyl]naphthalene
SMILESCCCCCCCOc1ccc(CCc2ccc3c(F)c(CCc4ccc(F)c(F)c4)ccc3c2)c(F)c1
InChIInChI=1S/C33H34F4O/c1-2-3-4-5-6-19-38-28-16-15-25(31(35)22-28)11-7-23-9-17-29-27(20-23)14-13-26(33(29)37)12-8-24-10-18-30(34)32(36)21-24/h9-10,13-18,20-22H,2-8,11-12,19H2,1H3
InChIKeyZFPHGPNJMWJJDX-UHFFFAOYSA-N
MW522.63 g/mol
LogP9.32
Rot. Bonds13

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

2-[2-(3,4-difluorophenyl)ethyl]-1-fluoro-6-[2-(2-fluoro-4-heptoxyphenyl)ethyl]naphthalene (PubChem CID 139874389) has the molecular formula C33H34F4O and a molecular weight of 522.63 g/mol. Its IUPAC name is 2-[2-(3,4-difluorophenyl)ethyl]-1-fluoro-6-[2-(2-fluoro-4-heptoxyphenyl)ethyl]naphthalene.

Molecular Properties

Compound Name2-[2-(3,4-difluorophenyl)ethyl]-1-fluoro-6-[2-(2-fluoro-4-heptoxyphenyl)ethyl]naphthalene
PubChem CID139874389
Molecular FormulaC33H34F4O
Molecular Weight522.63 g/mol
Exact Mass522.25
IUPAC Name2-[2-(3,4-difluorophenyl)ethyl]-1-fluoro-6-[2-(2-fluoro-4-heptoxyphenyl)ethyl]naphthalene
SMILESCCCCCCCOc1ccc(CCc2ccc3c(F)c(CCc4ccc(F)c(F)c4)ccc3c2)c(F)c1
InChIInChI=1S/C33H34F4O/c1-2-3-4-5-6-19-38-28-16-15-25(31(35)22-28)11-7-23-9-17-29-27(20-23)14-13-26(33(29)37)12-8-24-10-18-30(34)32(36)21-24/h9-10,13-18,20-22H,2-8,11-12,19H2,1H3
InChIKeyZFPHGPNJMWJJDX-UHFFFAOYSA-N
XLogP9.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.63
LogP ≤ 59.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-fluoro-6-[2-(2-fluoro-4-pentoxyphenyl)ethyl]-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene
CID 139871545
6-[2-(4-butoxyphenyl)ethyl]-2-[2-(3,4-difluorophenyl)ethyl]-1-fluoronaphthalene
CID 139873179
1-fluoro-6-[2-(2-fluoro-4-heptoxyphenyl)ethyl]-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]naphthalene
CID 139871852
2-[2-[6-[2-(3,4-difluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]ethyl]-5-heptoxypyridine
CID 139874697
6-[2-(2,6-difluoro-4-heptoxyphenyl)ethyl]-1-fluoro-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene
CID 139871404
6-[2-(4-butoxyphenyl)ethyl]-1-fluoro-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene
CID 139871473
6-[2-(4-butoxy-2-fluorophenyl)ethyl]-1-fluoro-2-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene
CID 139875658
2-[2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-(4-hexoxyphenyl)ethyl]naphthalene
CID 139875320
2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-[2-(4-hexoxyphenyl)ethyl]naphthalene
CID 139871004
4-[2-[1-fluoro-6-[2-(4-hexoxyphenyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile
CID 139873631
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-[2-(2-fluoro-4-pentylphenyl)ethyl]naphthalene
CID 139874282

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-difluorophenyl)ethyl]-1-fluoro-6-[2-(2-fluoro-4-heptoxyphenyl)ethyl]naphthalene?
The IUPAC name of 2-[2-(3,4-difluorophenyl)ethyl]-1-fluoro-6-[2-(2-fluoro-4-heptoxyphenyl)ethyl]naphthalene (CID 139874389) is 2-[2-(3,4-difluorophenyl)ethyl]-1-fluoro-6-[2-(2-fluoro-4-heptoxyphenyl)ethyl]naphthalene.
What is the SMILES notation for 2-[2-(3,4-difluorophenyl)ethyl]-1-fluoro-6-[2-(2-fluoro-4-heptoxyphenyl)ethyl]naphthalene?
The canonical SMILES for 2-[2-(3,4-difluorophenyl)ethyl]-1-fluoro-6-[2-(2-fluoro-4-heptoxyphenyl)ethyl]naphthalene is CCCCCCCOc1ccc(CCc2ccc3c(F)c(CCc4ccc(F)c(F)c4)ccc3c2)c(F)c1.
What is the InChIKey of 2-[2-(3,4-difluorophenyl)ethyl]-1-fluoro-6-[2-(2-fluoro-4-heptoxyphenyl)ethyl]naphthalene?
The InChIKey is ZFPHGPNJMWJJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F4O/c1-2-3-4-5-6-19-38-28-16-15-25(31(35)22-28)11-7-23-9-17-29-27(20-23)14-13-26(33(29)37)12-8-24-10-18-30(34)32(36)21-24/h9-10,13-18,20-22H,2-8,11-12,19H2,1H3.
What are the key properties of 2-[2-(3,4-difluorophenyl)ethyl]-1-fluoro-6-[2-(2-fluoro-4-heptoxyphenyl)ethyl]naphthalene?
2-[2-(3,4-difluorophenyl)ethyl]-1-fluoro-6-[2-(2-fluoro-4-heptoxyphenyl)ethyl]naphthalene has a molecular weight of 522.63 g/mol, XLogP of 9.32, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-difluorophenyl)ethyl]-1-fluoro-6-[2-(2-fluoro-4-heptoxyphenyl)ethyl]naphthalene is sourced from PubChem (CID 139874389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).