6-(4-dodecoxyphenyl)-1-methoxynaphthalene-2-carbonitrile

C30H37NO2 — CID 151847211

IUPAC6-(4-dodecoxyphenyl)-1-methoxynaphthalene-2-carbonitrile
SMILESCCCCCCCCCCCCOc1ccc(-c2ccc3c(OC)c(C#N)ccc3c2)cc1
InChIInChI=1S/C30H37NO2/c1-3-4-5-6-7-8-9-10-11-12-21-33-28-18-15-24(16-19-28)25-17-20-29-26(22-25)13-14-27(23-31)30(29)32-2/h13-20,22H,3-12,21H2,1-2H3
InChIKeySHXHEMPDFQOQBF-UHFFFAOYSA-N
MW443.63 g/mol
LogP8.69
Rot. Bonds14

About 6-(4-dodecoxyphenyl)-1-methoxynaphthalene-2-carbonitrile

6-(4-dodecoxyphenyl)-1-methoxynaphthalene-2-carbonitrile (PubChem CID 151847211) has the molecular formula C30H37NO2 and a molecular weight of 443.63 g/mol. Its IUPAC name is 6-(4-dodecoxyphenyl)-1-methoxynaphthalene-2-carbonitrile.

Molecular Properties

Compound Name6-(4-dodecoxyphenyl)-1-methoxynaphthalene-2-carbonitrile
PubChem CID151847211
Molecular FormulaC30H37NO2
Molecular Weight443.63 g/mol
Exact Mass443.28
IUPAC Name6-(4-dodecoxyphenyl)-1-methoxynaphthalene-2-carbonitrile
SMILESCCCCCCCCCCCCOc1ccc(-c2ccc3c(OC)c(C#N)ccc3c2)cc1
InChIInChI=1S/C30H37NO2/c1-3-4-5-6-7-8-9-10-11-12-21-33-28-18-15-24(16-19-28)25-17-20-29-26(22-25)13-14-27(23-31)30(29)32-2/h13-20,22H,3-12,21H2,1-2H3
InChIKeySHXHEMPDFQOQBF-UHFFFAOYSA-N
XLogP8.69
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.63
LogP ≤ 58.69
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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Related Compounds

2-decoxy-6-(4-pentoxyphenyl)naphthalene
CID 22676996
4-(6-butoxynaphthalen-2-yl)benzonitrile
CID 13450021
1,5-dihexoxynaphthalene-2,6-dicarbonitrile
CID 10667387
2-bromo-4-hexoxybenzonitrile
CID 107276962
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
2,6-bis(6-hexoxynaphthalen-2-yl)anthracene
CID 102033937
1-methoxy-4-tetradecoxybenzene
CID 91712423
2,3-difluoro-4-(4-hexoxyphenyl)benzonitrile
CID 14548499
2-chloro-4-decoxybenzonitrile
CID 102724082
2-methoxy-1-octadecoxy-4-[4-(4-octadecoxyphenyl)phenyl]benzene
CID 150766167
4-decoxybenzonitrile
CID 19021371

Frequently Asked Questions

What is the IUPAC name of 6-(4-dodecoxyphenyl)-1-methoxynaphthalene-2-carbonitrile?
The IUPAC name of 6-(4-dodecoxyphenyl)-1-methoxynaphthalene-2-carbonitrile (CID 151847211) is 6-(4-dodecoxyphenyl)-1-methoxynaphthalene-2-carbonitrile.
What is the SMILES notation for 6-(4-dodecoxyphenyl)-1-methoxynaphthalene-2-carbonitrile?
The canonical SMILES for 6-(4-dodecoxyphenyl)-1-methoxynaphthalene-2-carbonitrile is CCCCCCCCCCCCOc1ccc(-c2ccc3c(OC)c(C#N)ccc3c2)cc1.
What is the InChIKey of 6-(4-dodecoxyphenyl)-1-methoxynaphthalene-2-carbonitrile?
The InChIKey is SHXHEMPDFQOQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37NO2/c1-3-4-5-6-7-8-9-10-11-12-21-33-28-18-15-24(16-19-28)25-17-20-29-26(22-25)13-14-27(23-31)30(29)32-2/h13-20,22H,3-12,21H2,1-2H3.
What are the key properties of 6-(4-dodecoxyphenyl)-1-methoxynaphthalene-2-carbonitrile?
6-(4-dodecoxyphenyl)-1-methoxynaphthalene-2-carbonitrile has a molecular weight of 443.63 g/mol, XLogP of 8.69, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-dodecoxyphenyl)-1-methoxynaphthalene-2-carbonitrile is sourced from PubChem (CID 151847211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).