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

C33H34FNO — CID 139873631

IUPAC4-[2-[1-fluoro-6-[2-(4-hexoxyphenyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile
SMILESCCCCCCOc1ccc(CCc2ccc3c(F)c(CCc4ccc(C#N)cc4)ccc3c2)cc1
InChIInChI=1S/C33H34FNO/c1-2-3-4-5-22-36-31-19-13-26(14-20-31)6-9-27-15-21-32-30(23-27)18-17-29(33(32)34)16-12-25-7-10-28(24-35)11-8-25/h7-8,10-11,13-15,17-21,23H,2-6,9,12,16,22H2,1H3
InChIKeyPKXOIEAUSBNPKL-UHFFFAOYSA-N
MW479.64 g/mol
LogP8.38
Rot. Bonds12

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

4-[2-[1-fluoro-6-[2-(4-hexoxyphenyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile (PubChem CID 139873631) has the molecular formula C33H34FNO and a molecular weight of 479.64 g/mol. Its IUPAC name is 4-[2-[1-fluoro-6-[2-(4-hexoxyphenyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[1-fluoro-6-[2-(4-hexoxyphenyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile
PubChem CID139873631
Molecular FormulaC33H34FNO
Molecular Weight479.64 g/mol
Exact Mass479.26
IUPAC Name4-[2-[1-fluoro-6-[2-(4-hexoxyphenyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile
SMILESCCCCCCOc1ccc(CCc2ccc3c(F)c(CCc4ccc(C#N)cc4)ccc3c2)cc1
InChIInChI=1S/C33H34FNO/c1-2-3-4-5-22-36-31-19-13-26(14-20-31)6-9-27-15-21-32-30(23-27)18-17-29(33(32)34)16-12-25-7-10-28(24-35)11-8-25/h7-8,10-11,13-15,17-21,23H,2-6,9,12,16,22H2,1H3
InChIKeyPKXOIEAUSBNPKL-UHFFFAOYSA-N
XLogP8.38
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.64
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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-fluoro-4-hexoxyphenyl)naphthalen-2-yl]ethyl]benzonitrile
CID 139870962
4-[2-[1-fluoro-6-[2-(2-fluoro-4-pentylphenyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile
CID 139874122
4-[2-[1-fluoro-6-(5-heptoxypyrimidin-2-yl)naphthalen-2-yl]ethyl]benzonitrile
CID 139872469
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
4-[2-[1-fluoro-6-[2-(5-heptoxy-1,3-dioxan-2-yl)ethyl]naphthalen-2-yl]ethyl]benzonitrile
CID 139874238
2-[2-(3,4-difluorophenyl)ethyl]-1-fluoro-6-[2-(2-fluoro-4-heptoxyphenyl)ethyl]naphthalene
CID 139874389
4-[2-[1-fluoro-6-[2-(5-pentyl-2-pyridinyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile
CID 139872483
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
6-[2-(4-butoxyphenyl)ethyl]-2-[2-(4-chloro-3,5-difluorophenyl)ethyl]-1-fluoronaphthalene
CID 139871856

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-fluoro-6-[2-(4-hexoxyphenyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile?
The IUPAC name of 4-[2-[1-fluoro-6-[2-(4-hexoxyphenyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile (CID 139873631) is 4-[2-[1-fluoro-6-[2-(4-hexoxyphenyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile.
What is the SMILES notation for 4-[2-[1-fluoro-6-[2-(4-hexoxyphenyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile?
The canonical SMILES for 4-[2-[1-fluoro-6-[2-(4-hexoxyphenyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile is CCCCCCOc1ccc(CCc2ccc3c(F)c(CCc4ccc(C#N)cc4)ccc3c2)cc1.
What is the InChIKey of 4-[2-[1-fluoro-6-[2-(4-hexoxyphenyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile?
The InChIKey is PKXOIEAUSBNPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FNO/c1-2-3-4-5-22-36-31-19-13-26(14-20-31)6-9-27-15-21-32-30(23-27)18-17-29(33(32)34)16-12-25-7-10-28(24-35)11-8-25/h7-8,10-11,13-15,17-21,23H,2-6,9,12,16,22H2,1H3.
What are the key properties of 4-[2-[1-fluoro-6-[2-(4-hexoxyphenyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile?
4-[2-[1-fluoro-6-[2-(4-hexoxyphenyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile has a molecular weight of 479.64 g/mol, XLogP of 8.38, 12 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-(4-hexoxyphenyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile is sourced from PubChem (CID 139873631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).