2-[2-(4-chlorophenyl)ethyl]-1-fluoro-6-(4-pentoxyphenyl)naphthalene

C29H28ClFO — CID 139874640

IUPAC2-[2-(4-chlorophenyl)ethyl]-1-fluoro-6-(4-pentoxyphenyl)naphthalene
SMILESCCCCCOc1ccc(-c2ccc3c(F)c(CCc4ccc(Cl)cc4)ccc3c2)cc1
InChIInChI=1S/C29H28ClFO/c1-2-3-4-19-32-27-16-11-22(12-17-27)24-13-18-28-25(20-24)10-9-23(29(28)31)8-5-21-6-14-26(30)15-7-21/h6-7,9-18,20H,2-5,8,19H2,1H3
InChIKeyFONYHEOPHJDHOG-UHFFFAOYSA-N
MW446.99 g/mol
LogP8.65
Rot. Bonds9

About 2-[2-(4-chlorophenyl)ethyl]-1-fluoro-6-(4-pentoxyphenyl)naphthalene

2-[2-(4-chlorophenyl)ethyl]-1-fluoro-6-(4-pentoxyphenyl)naphthalene (PubChem CID 139874640) has the molecular formula C29H28ClFO and a molecular weight of 446.99 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)ethyl]-1-fluoro-6-(4-pentoxyphenyl)naphthalene.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)ethyl]-1-fluoro-6-(4-pentoxyphenyl)naphthalene
PubChem CID139874640
Molecular FormulaC29H28ClFO
Molecular Weight446.99 g/mol
Exact Mass446.18
IUPAC Name2-[2-(4-chlorophenyl)ethyl]-1-fluoro-6-(4-pentoxyphenyl)naphthalene
SMILESCCCCCOc1ccc(-c2ccc3c(F)c(CCc4ccc(Cl)cc4)ccc3c2)cc1
InChIInChI=1S/C29H28ClFO/c1-2-3-4-19-32-27-16-11-22(12-17-27)24-13-18-28-25(20-24)10-9-23(29(28)31)8-5-21-6-14-26(30)15-7-21/h6-7,9-18,20H,2-5,8,19H2,1H3
InChIKeyFONYHEOPHJDHOG-UHFFFAOYSA-N
XLogP8.65
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.99
LogP ≤ 58.65
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

2-[2-(4-chloro-3-fluorophenyl)ethyl]-1-fluoro-6-(4-heptoxyphenyl)naphthalene
CID 139873183
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
6-[2-(4-butoxyphenyl)ethyl]-2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-1-fluoronaphthalene
CID 139871856
2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-1-fluoro-6-(4-propoxyphenyl)naphthalene
CID 139873058
6-[2-(4-butoxyphenyl)ethyl]-2-[2-(3,4-difluorophenyl)ethyl]-1-fluoronaphthalene
CID 139873179
6-[2-(4-butoxyphenyl)ethyl]-1-fluoro-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene
CID 139871473
1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6-(4-pentoxyphenyl)naphthalene
CID 139873703
1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6-(4-hexoxyphenyl)naphthalene
CID 139875314
1-fluoro-6-(4-heptylphenyl)-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene
CID 139874489
2-[2-(4-chlorophenyl)ethyl]-6-[2-(4-ethoxyphenyl)ethyl]-1-fluoronaphthalene
CID 139870838
1-fluoro-6-[2-(2-fluoro-4-pentoxyphenyl)ethyl]-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene
CID 139871545

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)ethyl]-1-fluoro-6-(4-pentoxyphenyl)naphthalene?
The IUPAC name of 2-[2-(4-chlorophenyl)ethyl]-1-fluoro-6-(4-pentoxyphenyl)naphthalene (CID 139874640) is 2-[2-(4-chlorophenyl)ethyl]-1-fluoro-6-(4-pentoxyphenyl)naphthalene.
What is the SMILES notation for 2-[2-(4-chlorophenyl)ethyl]-1-fluoro-6-(4-pentoxyphenyl)naphthalene?
The canonical SMILES for 2-[2-(4-chlorophenyl)ethyl]-1-fluoro-6-(4-pentoxyphenyl)naphthalene is CCCCCOc1ccc(-c2ccc3c(F)c(CCc4ccc(Cl)cc4)ccc3c2)cc1.
What is the InChIKey of 2-[2-(4-chlorophenyl)ethyl]-1-fluoro-6-(4-pentoxyphenyl)naphthalene?
The InChIKey is FONYHEOPHJDHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClFO/c1-2-3-4-19-32-27-16-11-22(12-17-27)24-13-18-28-25(20-24)10-9-23(29(28)31)8-5-21-6-14-26(30)15-7-21/h6-7,9-18,20H,2-5,8,19H2,1H3.
What are the key properties of 2-[2-(4-chlorophenyl)ethyl]-1-fluoro-6-(4-pentoxyphenyl)naphthalene?
2-[2-(4-chlorophenyl)ethyl]-1-fluoro-6-(4-pentoxyphenyl)naphthalene has a molecular weight of 446.99 g/mol, XLogP of 8.65, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)ethyl]-1-fluoro-6-(4-pentoxyphenyl)naphthalene is sourced from PubChem (CID 139874640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).