2-fluoro-4-[2-[1-fluoro-6-[5-(3-methoxypropyl)-2-pyridinyl]naphthalen-2-yl]ethyl]benzonitrile

C28H24F2N2O — CID 139874304

IUPAC2-fluoro-4-[2-[1-fluoro-6-[5-(3-methoxypropyl)-2-pyridinyl]naphthalen-2-yl]ethyl]benzonitrile
SMILESCOCCCc1ccc(-c2ccc3c(F)c(CCc4ccc(C#N)c(F)c4)ccc3c2)nc1
InChIInChI=1S/C28H24F2N2O/c1-33-14-2-3-20-6-13-27(32-18-20)23-11-12-25-22(16-23)10-9-21(28(25)30)7-4-19-5-8-24(17-31)26(29)15-19/h5-6,8-13,15-16,18H,2-4,7,14H2,1H3
InChIKeyYVWPVXLLATXMEI-UHFFFAOYSA-N
MW442.51 g/mol
LogP6.42
Rot. Bonds8

About 2-fluoro-4-[2-[1-fluoro-6-[5-(3-methoxypropyl)-2-pyridinyl]naphthalen-2-yl]ethyl]benzonitrile

2-fluoro-4-[2-[1-fluoro-6-[5-(3-methoxypropyl)-2-pyridinyl]naphthalen-2-yl]ethyl]benzonitrile (PubChem CID 139874304) has the molecular formula C28H24F2N2O and a molecular weight of 442.51 g/mol. Its IUPAC name is 2-fluoro-4-[2-[1-fluoro-6-[5-(3-methoxypropyl)-2-pyridinyl]naphthalen-2-yl]ethyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[2-[1-fluoro-6-[5-(3-methoxypropyl)-2-pyridinyl]naphthalen-2-yl]ethyl]benzonitrile
PubChem CID139874304
Molecular FormulaC28H24F2N2O
Molecular Weight442.51 g/mol
Exact Mass442.19
IUPAC Name2-fluoro-4-[2-[1-fluoro-6-[5-(3-methoxypropyl)-2-pyridinyl]naphthalen-2-yl]ethyl]benzonitrile
SMILESCOCCCc1ccc(-c2ccc3c(F)c(CCc4ccc(C#N)c(F)c4)ccc3c2)nc1
InChIInChI=1S/C28H24F2N2O/c1-33-14-2-3-20-6-13-27(32-18-20)23-11-12-25-22(16-23)10-9-21(28(25)30)7-4-19-5-8-24(17-31)26(29)15-19/h5-6,8-13,15-16,18H,2-4,7,14H2,1H3
InChIKeyYVWPVXLLATXMEI-UHFFFAOYSA-N
XLogP6.42
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.51
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[2-[1-fluoro-6-[5-(3-methoxypropyl)-2-pyridinyl]naphthalen-2-yl]ethyl]benzonitrile?
The IUPAC name of 2-fluoro-4-[2-[1-fluoro-6-[5-(3-methoxypropyl)-2-pyridinyl]naphthalen-2-yl]ethyl]benzonitrile (CID 139874304) is 2-fluoro-4-[2-[1-fluoro-6-[5-(3-methoxypropyl)-2-pyridinyl]naphthalen-2-yl]ethyl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[2-[1-fluoro-6-[5-(3-methoxypropyl)-2-pyridinyl]naphthalen-2-yl]ethyl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[2-[1-fluoro-6-[5-(3-methoxypropyl)-2-pyridinyl]naphthalen-2-yl]ethyl]benzonitrile is COCCCc1ccc(-c2ccc3c(F)c(CCc4ccc(C#N)c(F)c4)ccc3c2)nc1.
What is the InChIKey of 2-fluoro-4-[2-[1-fluoro-6-[5-(3-methoxypropyl)-2-pyridinyl]naphthalen-2-yl]ethyl]benzonitrile?
The InChIKey is YVWPVXLLATXMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F2N2O/c1-33-14-2-3-20-6-13-27(32-18-20)23-11-12-25-22(16-23)10-9-21(28(25)30)7-4-19-5-8-24(17-31)26(29)15-19/h5-6,8-13,15-16,18H,2-4,7,14H2,1H3.
What are the key properties of 2-fluoro-4-[2-[1-fluoro-6-[5-(3-methoxypropyl)-2-pyridinyl]naphthalen-2-yl]ethyl]benzonitrile?
2-fluoro-4-[2-[1-fluoro-6-[5-(3-methoxypropyl)-2-pyridinyl]naphthalen-2-yl]ethyl]benzonitrile has a molecular weight of 442.51 g/mol, XLogP of 6.42, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[2-[1-fluoro-6-[5-(3-methoxypropyl)-2-pyridinyl]naphthalen-2-yl]ethyl]benzonitrile is sourced from PubChem (CID 139874304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).