4-[2-[1-fluoro-6-(2-fluoro-4-hexoxyphenyl)naphthalen-2-yl]ethyl]benzonitrile

C31H29F2NO — CID 139870962

IUPAC4-[2-[1-fluoro-6-(2-fluoro-4-hexoxyphenyl)naphthalen-2-yl]ethyl]benzonitrile
SMILESCCCCCCOc1ccc(-c2ccc3c(F)c(CCc4ccc(C#N)cc4)ccc3c2)c(F)c1
InChIInChI=1S/C31H29F2NO/c1-2-3-4-5-18-35-27-15-17-28(30(32)20-27)25-14-16-29-26(19-25)13-12-24(31(29)33)11-10-22-6-8-23(21-34)9-7-22/h6-9,12-17,19-20H,2-5,10-11,18H2,1H3
InChIKeyCDDKDXNMVAVXKW-UHFFFAOYSA-N
MW469.58 g/mol
LogP8.40
Rot. Bonds10

About 4-[2-[1-fluoro-6-(2-fluoro-4-hexoxyphenyl)naphthalen-2-yl]ethyl]benzonitrile

4-[2-[1-fluoro-6-(2-fluoro-4-hexoxyphenyl)naphthalen-2-yl]ethyl]benzonitrile (PubChem CID 139870962) has the molecular formula C31H29F2NO and a molecular weight of 469.58 g/mol. Its IUPAC name is 4-[2-[1-fluoro-6-(2-fluoro-4-hexoxyphenyl)naphthalen-2-yl]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[1-fluoro-6-(2-fluoro-4-hexoxyphenyl)naphthalen-2-yl]ethyl]benzonitrile
PubChem CID139870962
Molecular FormulaC31H29F2NO
Molecular Weight469.58 g/mol
Exact Mass469.22
IUPAC Name4-[2-[1-fluoro-6-(2-fluoro-4-hexoxyphenyl)naphthalen-2-yl]ethyl]benzonitrile
SMILESCCCCCCOc1ccc(-c2ccc3c(F)c(CCc4ccc(C#N)cc4)ccc3c2)c(F)c1
InChIInChI=1S/C31H29F2NO/c1-2-3-4-5-18-35-27-15-17-28(30(32)20-27)25-14-16-29-26(19-25)13-12-24(31(29)33)11-10-22-6-8-23(21-34)9-7-22/h6-9,12-17,19-20H,2-5,10-11,18H2,1H3
InChIKeyCDDKDXNMVAVXKW-UHFFFAOYSA-N
XLogP8.40
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.58
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[2-[1-fluoro-6-(2-fluoro-4-hexoxyphenyl)naphthalen-2-yl]ethyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-[1-fluoro-6-[2-(4-hexoxyphenyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile
CID 139873631
2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoro-6-(2-fluoro-4-hexoxyphenyl)naphthalene
CID 139872286
4-[2-[1-fluoro-6-(5-heptoxypyrimidin-2-yl)naphthalen-2-yl]ethyl]benzonitrile
CID 139872469
4-[2-[1-fluoro-6-(2-fluoro-4-prop-2-enoxyphenyl)naphthalen-2-yl]ethyl]benzonitrile
CID 139874546
4-[2-[6-(2,6-difluoro-4-propoxyphenyl)-1-fluoronaphthalen-2-yl]ethyl]benzonitrile
CID 139872531
4-[2-[1-fluoro-6-[2-(5-hexoxypyrimidin-2-yl)ethyl]naphthalen-2-yl]ethyl]benzonitrile
CID 139874624
2-[2-(4-chlorophenyl)ethyl]-1-fluoro-6-(4-pentoxyphenyl)naphthalene
CID 139874640
4-[2-[1-fluoro-6-[2-(2-fluoro-4-pentylphenyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile
CID 139874122
1-fluoro-6-[2-(2-fluoro-4-pentoxyphenyl)ethyl]-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene
CID 139871545
2-[2-(3,4-difluorophenyl)ethyl]-1-fluoro-6-[2-(2-fluoro-4-heptoxyphenyl)ethyl]naphthalene
CID 139874389
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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-fluoro-6-(2-fluoro-4-hexoxyphenyl)naphthalen-2-yl]ethyl]benzonitrile?
The IUPAC name of 4-[2-[1-fluoro-6-(2-fluoro-4-hexoxyphenyl)naphthalen-2-yl]ethyl]benzonitrile (CID 139870962) is 4-[2-[1-fluoro-6-(2-fluoro-4-hexoxyphenyl)naphthalen-2-yl]ethyl]benzonitrile.
What is the SMILES notation for 4-[2-[1-fluoro-6-(2-fluoro-4-hexoxyphenyl)naphthalen-2-yl]ethyl]benzonitrile?
The canonical SMILES for 4-[2-[1-fluoro-6-(2-fluoro-4-hexoxyphenyl)naphthalen-2-yl]ethyl]benzonitrile is CCCCCCOc1ccc(-c2ccc3c(F)c(CCc4ccc(C#N)cc4)ccc3c2)c(F)c1.
What is the InChIKey of 4-[2-[1-fluoro-6-(2-fluoro-4-hexoxyphenyl)naphthalen-2-yl]ethyl]benzonitrile?
The InChIKey is CDDKDXNMVAVXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F2NO/c1-2-3-4-5-18-35-27-15-17-28(30(32)20-27)25-14-16-29-26(19-25)13-12-24(31(29)33)11-10-22-6-8-23(21-34)9-7-22/h6-9,12-17,19-20H,2-5,10-11,18H2,1H3.
What are the key properties of 4-[2-[1-fluoro-6-(2-fluoro-4-hexoxyphenyl)naphthalen-2-yl]ethyl]benzonitrile?
4-[2-[1-fluoro-6-(2-fluoro-4-hexoxyphenyl)naphthalen-2-yl]ethyl]benzonitrile has a molecular weight of 469.58 g/mol, XLogP of 8.40, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-fluoro-6-(2-fluoro-4-hexoxyphenyl)naphthalen-2-yl]ethyl]benzonitrile is sourced from PubChem (CID 139870962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).