3-[(Z)-2-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)ethenyl]pyridine

C21H25NO — CID 10757143

IUPAC3-[(Z)-2-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)ethenyl]pyridine
SMILESCC(C)(C)c1cc(/C=C\c2cccnc2)cc2c1OCC2(C)C
InChIInChI=1S/C21H25NO/c1-20(2,3)17-11-16(9-8-15-7-6-10-22-13-15)12-18-19(17)23-14-21(18,4)5/h6-13H,14H2,1-5H3/b9-8-
InChIKeyUVFVZXFFHGZZNP-HJWRWDBZSA-N
MW307.44 g/mol
LogP5.22
Rot. Bonds2

About 3-[(Z)-2-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)ethenyl]pyridine

3-[(Z)-2-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)ethenyl]pyridine (PubChem CID 10757143) has the molecular formula C21H25NO and a molecular weight of 307.44 g/mol. Its IUPAC name is 3-[(Z)-2-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)ethenyl]pyridine.

Molecular Properties

Compound Name3-[(Z)-2-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)ethenyl]pyridine
PubChem CID10757143
Molecular FormulaC21H25NO
Molecular Weight307.44 g/mol
Exact Mass307.19
IUPAC Name3-[(Z)-2-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)ethenyl]pyridine
SMILESCC(C)(C)c1cc(/C=C\c2cccnc2)cc2c1OCC2(C)C
InChIInChI=1S/C21H25NO/c1-20(2,3)17-11-16(9-8-15-7-6-10-22-13-15)12-18-19(17)23-14-21(18,4)5/h6-13H,14H2,1-5H3/b9-8-
InChIKeyUVFVZXFFHGZZNP-HJWRWDBZSA-N
XLogP5.22
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.44
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2-(3-(Cyclopentyloxy)-4-methoxyphenyl)-2-phenylethyl)pyridine
CID 127928
4-[2-(4-Methoxy-phenyl)-vinyl]-pyridine
CID 735606
3-{[(1E)-5-methoxy-2,3-dihydro-1H-inden-1-ylidene]methyl}pyridine
CID 6539769
(3-Pyridylmethylene)indane 11b
CID 6539770
3-{[(1E)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-ylidene]methyl}pyridine
CID 6539771
(3-Pyridylmethylene)tetrahydronaphthalene 13b
CID 6539772
(3-Pyridylmethylene)indane 19a
CID 6539773
3-{[(1Z)-5-ethoxy-2,3-dihydro-1H-inden-1-ylidene]methyl}pyridine
CID 6539774
(3-Pyridylmethylene)indane 26a
CID 6539776
4-{[(1E)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-ylidene]methyl}pyridine
CID 6539798
(4-Pyridylmethylene)tetrahydronaphthalene 14b
CID 6539799
3-(5-Methoxy-1H-inden-2-yl)pyridine
CID 6540048

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-2-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)ethenyl]pyridine?
The IUPAC name of 3-[(Z)-2-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)ethenyl]pyridine (CID 10757143) is 3-[(Z)-2-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)ethenyl]pyridine.
What is the SMILES notation for 3-[(Z)-2-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)ethenyl]pyridine?
The canonical SMILES for 3-[(Z)-2-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)ethenyl]pyridine is CC(C)(C)c1cc(/C=C\c2cccnc2)cc2c1OCC2(C)C.
What is the InChIKey of 3-[(Z)-2-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)ethenyl]pyridine?
The InChIKey is UVFVZXFFHGZZNP-HJWRWDBZSA-N. The full InChI is InChI=1S/C21H25NO/c1-20(2,3)17-11-16(9-8-15-7-6-10-22-13-15)12-18-19(17)23-14-21(18,4)5/h6-13H,14H2,1-5H3/b9-8-.
What are the key properties of 3-[(Z)-2-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)ethenyl]pyridine?
3-[(Z)-2-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)ethenyl]pyridine has a molecular weight of 307.44 g/mol, XLogP of 5.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-2-(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)ethenyl]pyridine is sourced from PubChem (CID 10757143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).