4-[2-[1-fluoro-6-(5-heptoxypyrimidin-2-yl)naphthalen-2-yl]ethyl]benzonitrile

C30H30FN3O — CID 139872469

IUPAC4-[2-[1-fluoro-6-(5-heptoxypyrimidin-2-yl)naphthalen-2-yl]ethyl]benzonitrile
SMILESCCCCCCCOc1cnc(-c2ccc3c(F)c(CCc4ccc(C#N)cc4)ccc3c2)nc1
InChIInChI=1S/C30H30FN3O/c1-2-3-4-5-6-17-35-27-20-33-30(34-21-27)26-15-16-28-25(18-26)14-13-24(29(28)31)12-11-22-7-9-23(19-32)10-8-22/h7-10,13-16,18,20-21H,2-6,11-12,17H2,1H3
InChIKeyIXMCBGIVPFYICD-UHFFFAOYSA-N
MW467.59 g/mol
LogP7.44
Rot. Bonds11

About 4-[2-[1-fluoro-6-(5-heptoxypyrimidin-2-yl)naphthalen-2-yl]ethyl]benzonitrile

4-[2-[1-fluoro-6-(5-heptoxypyrimidin-2-yl)naphthalen-2-yl]ethyl]benzonitrile (PubChem CID 139872469) has the molecular formula C30H30FN3O and a molecular weight of 467.59 g/mol. Its IUPAC name is 4-[2-[1-fluoro-6-(5-heptoxypyrimidin-2-yl)naphthalen-2-yl]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[1-fluoro-6-(5-heptoxypyrimidin-2-yl)naphthalen-2-yl]ethyl]benzonitrile
PubChem CID139872469
Molecular FormulaC30H30FN3O
Molecular Weight467.59 g/mol
Exact Mass467.24
IUPAC Name4-[2-[1-fluoro-6-(5-heptoxypyrimidin-2-yl)naphthalen-2-yl]ethyl]benzonitrile
SMILESCCCCCCCOc1cnc(-c2ccc3c(F)c(CCc4ccc(C#N)cc4)ccc3c2)nc1
InChIInChI=1S/C30H30FN3O/c1-2-3-4-5-6-17-35-27-20-33-30(34-21-27)26-15-16-28-25(18-26)14-13-24(29(28)31)12-11-22-7-9-23(19-32)10-8-22/h7-10,13-16,18,20-21H,2-6,11-12,17H2,1H3
InChIKeyIXMCBGIVPFYICD-UHFFFAOYSA-N
XLogP7.44
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.59
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[2-[1-fluoro-6-(5-heptoxypyrimidin-2-yl)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-(5-hexoxypyrimidin-2-yl)ethyl]naphthalen-2-yl]ethyl]benzonitrile
CID 139874624
4-[2-[1-fluoro-6-[2-(4-hexoxyphenyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile
CID 139873631
4-[2-[1-fluoro-6-(2-fluoro-4-hexoxyphenyl)naphthalen-2-yl]ethyl]benzonitrile
CID 139870962
5-butoxy-2-[5-fluoro-6-[2-(3,4,5-trifluorophenyl)ethyl]naphthalen-2-yl]pyrimidine
CID 139873385
2-[6-[2-(4-chloro-3-fluorophenyl)ethyl]-5-fluoronaphthalen-2-yl]-5-pentoxypyrimidine
CID 139870722
4-[2-[6-(2,6-difluoro-4-propoxyphenyl)-1-fluoronaphthalen-2-yl]ethyl]benzonitrile
CID 139872531
2-[5-fluoro-6-[2-(4-fluorophenyl)ethyl]naphthalen-2-yl]-5-pentoxypyridine
CID 139872855
5-butoxy-2-[5-fluoro-6-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]naphthalen-2-yl]pyrimidine
CID 139872639
2-[2-(4-chlorophenyl)ethyl]-1-fluoro-6-(4-pentoxyphenyl)naphthalene
CID 139874640
4-(5-heptoxypyrimidin-2-yl)benzonitrile
CID 21388862
4-[2-[1-fluoro-6-[2-(5-pentyl-2-pyridinyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile
CID 139872483
1-fluoro-6-(4-pentoxyphenyl)-2-[2-[4-(trifluoromethyl)phenyl]ethyl]naphthalene
CID 139874209

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-fluoro-6-(5-heptoxypyrimidin-2-yl)naphthalen-2-yl]ethyl]benzonitrile?
The IUPAC name of 4-[2-[1-fluoro-6-(5-heptoxypyrimidin-2-yl)naphthalen-2-yl]ethyl]benzonitrile (CID 139872469) is 4-[2-[1-fluoro-6-(5-heptoxypyrimidin-2-yl)naphthalen-2-yl]ethyl]benzonitrile.
What is the SMILES notation for 4-[2-[1-fluoro-6-(5-heptoxypyrimidin-2-yl)naphthalen-2-yl]ethyl]benzonitrile?
The canonical SMILES for 4-[2-[1-fluoro-6-(5-heptoxypyrimidin-2-yl)naphthalen-2-yl]ethyl]benzonitrile is CCCCCCCOc1cnc(-c2ccc3c(F)c(CCc4ccc(C#N)cc4)ccc3c2)nc1.
What is the InChIKey of 4-[2-[1-fluoro-6-(5-heptoxypyrimidin-2-yl)naphthalen-2-yl]ethyl]benzonitrile?
The InChIKey is IXMCBGIVPFYICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN3O/c1-2-3-4-5-6-17-35-27-20-33-30(34-21-27)26-15-16-28-25(18-26)14-13-24(29(28)31)12-11-22-7-9-23(19-32)10-8-22/h7-10,13-16,18,20-21H,2-6,11-12,17H2,1H3.
What are the key properties of 4-[2-[1-fluoro-6-(5-heptoxypyrimidin-2-yl)naphthalen-2-yl]ethyl]benzonitrile?
4-[2-[1-fluoro-6-(5-heptoxypyrimidin-2-yl)naphthalen-2-yl]ethyl]benzonitrile has a molecular weight of 467.59 g/mol, XLogP of 7.44, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-fluoro-6-(5-heptoxypyrimidin-2-yl)naphthalen-2-yl]ethyl]benzonitrile is sourced from PubChem (CID 139872469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).