2-[2-[4-tert-butyl-2-(5-fluoro-2-pyridinyl)phenyl]-5-methoxyphenyl]-3-methylpyridine

C28H27FN2O — CID 155908933

IUPAC2-[2-[4-tert-butyl-2-(5-fluoro-2-pyridinyl)phenyl]-5-methoxyphenyl]-3-methylpyridine
SMILESCOc1ccc(-c2ccc(C(C)(C)C)cc2-c2ccc(F)cn2)c(-c2ncccc2C)c1
InChIInChI=1S/C28H27FN2O/c1-18-7-6-14-30-27(18)25-16-21(32-5)10-12-23(25)22-11-8-19(28(2,3)4)15-24(22)26-13-9-20(29)17-31-26/h6-17H,1-5H3
InChIKeyIFCASFPVPMXQIP-UHFFFAOYSA-N
MW426.54 g/mol
LogP7.23
Rot. Bonds4

About 2-[2-[4-tert-butyl-2-(5-fluoro-2-pyridinyl)phenyl]-5-methoxyphenyl]-3-methylpyridine

2-[2-[4-tert-butyl-2-(5-fluoro-2-pyridinyl)phenyl]-5-methoxyphenyl]-3-methylpyridine (PubChem CID 155908933) has the molecular formula C28H27FN2O and a molecular weight of 426.54 g/mol. Its IUPAC name is 2-[2-[4-tert-butyl-2-(5-fluoro-2-pyridinyl)phenyl]-5-methoxyphenyl]-3-methylpyridine.

Molecular Properties

Compound Name2-[2-[4-tert-butyl-2-(5-fluoro-2-pyridinyl)phenyl]-5-methoxyphenyl]-3-methylpyridine
PubChem CID155908933
Molecular FormulaC28H27FN2O
Molecular Weight426.54 g/mol
Exact Mass426.21
IUPAC Name2-[2-[4-tert-butyl-2-(5-fluoro-2-pyridinyl)phenyl]-5-methoxyphenyl]-3-methylpyridine
SMILESCOc1ccc(-c2ccc(C(C)(C)C)cc2-c2ccc(F)cn2)c(-c2ncccc2C)c1
InChIInChI=1S/C28H27FN2O/c1-18-7-6-14-30-27(18)25-16-21(32-5)10-12-23(25)22-11-8-19(28(2,3)4)15-24(22)26-13-9-20(29)17-31-26/h6-17H,1-5H3
InChIKeyIFCASFPVPMXQIP-UHFFFAOYSA-N
XLogP7.23
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.54
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 4680
4-(6-Methoxynaphthalen-2-yl)isoquinoline
CID 24754344
3-(6-Methoxynaphthalen-2-yl)-4-methylpyridine
CID 25034430
3-{[(1E)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-ylidene]methyl}pyridine
CID 6539771
(3-Pyridylmethylene)tetrahydronaphthalene 13b
CID 6539772
4-{[(1E)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-ylidene]methyl}pyridine
CID 6539798
(4-Pyridylmethylene)tetrahydronaphthalene 14b
CID 6539799
3-(6-Methoxy-3,4-dihydronaphthalen-2-yl)pyridine
CID 6540049
3-(7-Methoxy-3,4-dihydronaphthalen-2-yl)pyridine
CID 6540057
3-(6-Methoxynaphthalen-2-yl)pyridine
CID 11506923
3-(6-Ethoxynaphthalen-2-yl)pyridine
CID 11557864
6-(3-Fluoro-4-methoxyphenyl)-1-(pyridin-4-yl)-1,2,3,4-tetrahydronaphthalen-1-ol
CID 25033731

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-tert-butyl-2-(5-fluoro-2-pyridinyl)phenyl]-5-methoxyphenyl]-3-methylpyridine?
The IUPAC name of 2-[2-[4-tert-butyl-2-(5-fluoro-2-pyridinyl)phenyl]-5-methoxyphenyl]-3-methylpyridine (CID 155908933) is 2-[2-[4-tert-butyl-2-(5-fluoro-2-pyridinyl)phenyl]-5-methoxyphenyl]-3-methylpyridine.
What is the SMILES notation for 2-[2-[4-tert-butyl-2-(5-fluoro-2-pyridinyl)phenyl]-5-methoxyphenyl]-3-methylpyridine?
The canonical SMILES for 2-[2-[4-tert-butyl-2-(5-fluoro-2-pyridinyl)phenyl]-5-methoxyphenyl]-3-methylpyridine is COc1ccc(-c2ccc(C(C)(C)C)cc2-c2ccc(F)cn2)c(-c2ncccc2C)c1.
What is the InChIKey of 2-[2-[4-tert-butyl-2-(5-fluoro-2-pyridinyl)phenyl]-5-methoxyphenyl]-3-methylpyridine?
The InChIKey is IFCASFPVPMXQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN2O/c1-18-7-6-14-30-27(18)25-16-21(32-5)10-12-23(25)22-11-8-19(28(2,3)4)15-24(22)26-13-9-20(29)17-31-26/h6-17H,1-5H3.
What are the key properties of 2-[2-[4-tert-butyl-2-(5-fluoro-2-pyridinyl)phenyl]-5-methoxyphenyl]-3-methylpyridine?
2-[2-[4-tert-butyl-2-(5-fluoro-2-pyridinyl)phenyl]-5-methoxyphenyl]-3-methylpyridine has a molecular weight of 426.54 g/mol, XLogP of 7.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-tert-butyl-2-(5-fluoro-2-pyridinyl)phenyl]-5-methoxyphenyl]-3-methylpyridine is sourced from PubChem (CID 155908933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).