2-[2-(4-chloro-3-fluorophenyl)ethyl]-1-fluoro-6-(4-heptoxyphenyl)naphthalene

C31H31ClF2O — CID 139873183

IUPAC2-[2-(4-chloro-3-fluorophenyl)ethyl]-1-fluoro-6-(4-heptoxyphenyl)naphthalene
SMILESCCCCCCCOc1ccc(-c2ccc3c(F)c(CCc4ccc(Cl)c(F)c4)ccc3c2)cc1
InChIInChI=1S/C31H31ClF2O/c1-2-3-4-5-6-19-35-27-15-12-23(13-16-27)25-14-17-28-26(21-25)11-10-24(31(28)34)9-7-22-8-18-29(32)30(33)20-22/h8,10-18,20-21H,2-7,9,19H2,1H3
InChIKeyPISDLGKVMAEMMS-UHFFFAOYSA-N
MW493.04 g/mol
LogP9.57
Rot. Bonds11

About 2-[2-(4-chloro-3-fluorophenyl)ethyl]-1-fluoro-6-(4-heptoxyphenyl)naphthalene

2-[2-(4-chloro-3-fluorophenyl)ethyl]-1-fluoro-6-(4-heptoxyphenyl)naphthalene (PubChem CID 139873183) has the molecular formula C31H31ClF2O and a molecular weight of 493.04 g/mol. Its IUPAC name is 2-[2-(4-chloro-3-fluorophenyl)ethyl]-1-fluoro-6-(4-heptoxyphenyl)naphthalene.

Molecular Properties

Compound Name2-[2-(4-chloro-3-fluorophenyl)ethyl]-1-fluoro-6-(4-heptoxyphenyl)naphthalene
PubChem CID139873183
Molecular FormulaC31H31ClF2O
Molecular Weight493.04 g/mol
Exact Mass492.20
IUPAC Name2-[2-(4-chloro-3-fluorophenyl)ethyl]-1-fluoro-6-(4-heptoxyphenyl)naphthalene
SMILESCCCCCCCOc1ccc(-c2ccc3c(F)c(CCc4ccc(Cl)c(F)c4)ccc3c2)cc1
InChIInChI=1S/C31H31ClF2O/c1-2-3-4-5-6-19-35-27-15-12-23(13-16-27)25-14-17-28-26(21-25)11-10-24(31(28)34)9-7-22-8-18-29(32)30(33)20-22/h8,10-18,20-21H,2-7,9,19H2,1H3
InChIKeyPISDLGKVMAEMMS-UHFFFAOYSA-N
XLogP9.57
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.04
LogP ≤ 59.57
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-chlorophenyl)ethyl]-1-fluoro-6-(4-pentoxyphenyl)naphthalene
CID 139874640
2-[6-[2-(4-chloro-3-fluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-pentoxypyrimidine
CID 139870722
1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6-(4-hexoxyphenyl)naphthalene
CID 139875314
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
1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6-(4-pentoxyphenyl)naphthalene
CID 139873703
6-[2-(4-butoxyphenyl)ethyl]-1-fluoro-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene
CID 139871473
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-6-[2-(2-fluoro-4-pentoxyphenyl)ethyl]-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene
CID 139871545
2-[2-(4-chloro-3-fluorophenyl)ethyl]-6-[2-(2,6-difluoro-4-heptylphenyl)ethyl]-1-fluoronaphthalene
CID 139874931
2-[2-(3,4-difluorophenyl)ethyl]-1-fluoro-6-[2-(2-fluoro-4-heptoxyphenyl)ethyl]naphthalene
CID 139874389

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chloro-3-fluorophenyl)ethyl]-1-fluoro-6-(4-heptoxyphenyl)naphthalene?
The IUPAC name of 2-[2-(4-chloro-3-fluorophenyl)ethyl]-1-fluoro-6-(4-heptoxyphenyl)naphthalene (CID 139873183) is 2-[2-(4-chloro-3-fluorophenyl)ethyl]-1-fluoro-6-(4-heptoxyphenyl)naphthalene.
What is the SMILES notation for 2-[2-(4-chloro-3-fluorophenyl)ethyl]-1-fluoro-6-(4-heptoxyphenyl)naphthalene?
The canonical SMILES for 2-[2-(4-chloro-3-fluorophenyl)ethyl]-1-fluoro-6-(4-heptoxyphenyl)naphthalene is CCCCCCCOc1ccc(-c2ccc3c(F)c(CCc4ccc(Cl)c(F)c4)ccc3c2)cc1.
What is the InChIKey of 2-[2-(4-chloro-3-fluorophenyl)ethyl]-1-fluoro-6-(4-heptoxyphenyl)naphthalene?
The InChIKey is PISDLGKVMAEMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClF2O/c1-2-3-4-5-6-19-35-27-15-12-23(13-16-27)25-14-17-28-26(21-25)11-10-24(31(28)34)9-7-22-8-18-29(32)30(33)20-22/h8,10-18,20-21H,2-7,9,19H2,1H3.
What are the key properties of 2-[2-(4-chloro-3-fluorophenyl)ethyl]-1-fluoro-6-(4-heptoxyphenyl)naphthalene?
2-[2-(4-chloro-3-fluorophenyl)ethyl]-1-fluoro-6-(4-heptoxyphenyl)naphthalene has a molecular weight of 493.04 g/mol, XLogP of 9.57, 11 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-fluorophenyl)ethyl]-1-fluoro-6-(4-heptoxyphenyl)naphthalene is sourced from PubChem (CID 139873183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).