3-[3-[(4-methoxyphenyl)methoxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]but-2-enenitrile

C26H31NO2 — CID 54005614

IUPAC3-[3-[(4-methoxyphenyl)methoxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]but-2-enenitrile
SMILESCOc1ccc(COc2cc3c(cc2C(C)=CC#N)C(C)(C)CCC3(C)C)cc1
InChIInChI=1S/C26H31NO2/c1-18(11-14-27)21-15-22-23(26(4,5)13-12-25(22,2)3)16-24(21)29-17-19-7-9-20(28-6)10-8-19/h7-11,15-16H,12-13,17H2,1-6H3
InChIKeyKORAJKLFUSDCAG-UHFFFAOYSA-N
MW389.54 g/mol
LogP6.55
Rot. Bonds5

About 3-[3-[(4-methoxyphenyl)methoxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]but-2-enenitrile

3-[3-[(4-methoxyphenyl)methoxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]but-2-enenitrile (PubChem CID 54005614) has the molecular formula C26H31NO2 and a molecular weight of 389.54 g/mol. Its IUPAC name is 3-[3-[(4-methoxyphenyl)methoxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]but-2-enenitrile.

Molecular Properties

Compound Name3-[3-[(4-methoxyphenyl)methoxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]but-2-enenitrile
PubChem CID54005614
Molecular FormulaC26H31NO2
Molecular Weight389.54 g/mol
Exact Mass389.24
IUPAC Name3-[3-[(4-methoxyphenyl)methoxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]but-2-enenitrile
SMILESCOc1ccc(COc2cc3c(cc2C(C)=CC#N)C(C)(C)CCC3(C)C)cc1
InChIInChI=1S/C26H31NO2/c1-18(11-14-27)21-15-22-23(26(4,5)13-12-25(22,2)3)16-24(21)29-17-19-7-9-20(28-6)10-8-19/h7-11,15-16H,12-13,17H2,1-6H3
InChIKeyKORAJKLFUSDCAG-UHFFFAOYSA-N
XLogP6.55
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.54
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)but-2-enenitrile
CID 10149664
3-methyl-7-[5,5,8,8-tetramethyl-3-[(4-methylphenyl)methoxy]-6,7-dihydronaphthalen-2-yl]octa-2,4,6-trienoic acid
CID 57315797
(4E,6Z)-7-[3-[(4-tert-butylphenyl)methoxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-3-methylocta-2,4,6-trienoic acid
CID 173246585
3-(6-methoxynaphthalen-2-yl)but-2-enenitrile
CID 76913798
(Z)-3-(3-methoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)but-2-enal
CID 10565161
5-hydroxy-2-[(4-methoxyphenyl)methoxy]benzonitrile
CID 71661271
1-[2,4-bis[(4-methoxyphenyl)methoxy]phenyl]ethanone
CID 11280801
6-bromo-1,1,4,4-tetramethyl-7-phenylmethoxy-2,3-dihydronaphthalene
CID 22345420
4-[(2-acetyl-5-methoxyphenoxy)methyl]benzonitrile
CID 12813703
5-[(3-methoxyphenyl)methoxy]-1,1,4,4-tetramethyl-2,3-dihydronaphthalene
CID 141105615
1-[4,5-difluoro-2-[(4-methoxyphenyl)methoxy]phenyl]ethanone
CID 71248787
1,1,4,4-tetramethyl-6-phenylmethoxy-2,3-dihydronaphthalene
CID 91488860

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-methoxyphenyl)methoxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]but-2-enenitrile?
The IUPAC name of 3-[3-[(4-methoxyphenyl)methoxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]but-2-enenitrile (CID 54005614) is 3-[3-[(4-methoxyphenyl)methoxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]but-2-enenitrile.
What is the SMILES notation for 3-[3-[(4-methoxyphenyl)methoxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]but-2-enenitrile?
The canonical SMILES for 3-[3-[(4-methoxyphenyl)methoxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]but-2-enenitrile is COc1ccc(COc2cc3c(cc2C(C)=CC#N)C(C)(C)CCC3(C)C)cc1.
What is the InChIKey of 3-[3-[(4-methoxyphenyl)methoxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]but-2-enenitrile?
The InChIKey is KORAJKLFUSDCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO2/c1-18(11-14-27)21-15-22-23(26(4,5)13-12-25(22,2)3)16-24(21)29-17-19-7-9-20(28-6)10-8-19/h7-11,15-16H,12-13,17H2,1-6H3.
What are the key properties of 3-[3-[(4-methoxyphenyl)methoxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]but-2-enenitrile?
3-[3-[(4-methoxyphenyl)methoxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]but-2-enenitrile has a molecular weight of 389.54 g/mol, XLogP of 6.55, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-methoxyphenyl)methoxy]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]but-2-enenitrile is sourced from PubChem (CID 54005614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).