4-(4-dodecoxy-3-methylphenyl)-2-methylbenzonitrile

C27H37NO — CID 102440643

IUPAC4-(4-dodecoxy-3-methylphenyl)-2-methylbenzonitrile
SMILESCCCCCCCCCCCCOc1ccc(-c2ccc(C#N)c(C)c2)cc1C
InChIInChI=1S/C27H37NO/c1-4-5-6-7-8-9-10-11-12-13-18-29-27-17-16-25(20-23(27)3)24-14-15-26(21-28)22(2)19-24/h14-17,19-20H,4-13,18H2,1-3H3
InChIKeyCPPOEQUMUQWENQ-UHFFFAOYSA-N
MW391.60 g/mol
LogP8.14
Rot. Bonds13

About 4-(4-dodecoxy-3-methylphenyl)-2-methylbenzonitrile

4-(4-dodecoxy-3-methylphenyl)-2-methylbenzonitrile (PubChem CID 102440643) has the molecular formula C27H37NO and a molecular weight of 391.60 g/mol. Its IUPAC name is 4-(4-dodecoxy-3-methylphenyl)-2-methylbenzonitrile.

Molecular Properties

Compound Name4-(4-dodecoxy-3-methylphenyl)-2-methylbenzonitrile
PubChem CID102440643
Molecular FormulaC27H37NO
Molecular Weight391.60 g/mol
Exact Mass391.29
IUPAC Name4-(4-dodecoxy-3-methylphenyl)-2-methylbenzonitrile
SMILESCCCCCCCCCCCCOc1ccc(-c2ccc(C#N)c(C)c2)cc1C
InChIInChI=1S/C27H37NO/c1-4-5-6-7-8-9-10-11-12-13-18-29-27-17-16-25(20-23(27)3)24-14-15-26(21-28)22(2)19-24/h14-17,19-20H,4-13,18H2,1-3H3
InChIKeyCPPOEQUMUQWENQ-UHFFFAOYSA-N
XLogP8.14
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.60
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-octoxy-4-phenylbenzene
CID 23393452
1-dodecoxy-4-[4-(4-dodecoxyphenyl)phenyl]-2-methylbenzene
CID 59593849
1,4-diheptoxy-2,5-dimethylbenzene
CID 59184182
4-(3,4-dihexoxyphenyl)-1,2-dihexoxybenzene
CID 14937397
4-(3,4-dipentoxyphenyl)-1,2-dipentoxybenzene
CID 11409401
5-(4-cyclohexylphenyl)-2-pentoxybenzonitrile
CID 173349800
4-chloro-2-pentoxybenzonitrile
CID 63094612
5-(3,4-dimethylpyrazol-1-yl)-2-octoxybenzonitrile
CID 174917443
5-[4-(2-cyclohexylethyl)phenyl]-2-octoxybenzonitrile
CID 173349880
4-[4-(4-cyanophenyl)-2,5-dihexoxyphenyl]benzonitrile
CID 86054718
1,5-dihexoxynaphthalene-2,6-dicarbonitrile
CID 10667387
2-(2,5-dihexoxyphenyl)benzene-1,4-dicarbonitrile
CID 102327271

Frequently Asked Questions

What is the IUPAC name of 4-(4-dodecoxy-3-methylphenyl)-2-methylbenzonitrile?
The IUPAC name of 4-(4-dodecoxy-3-methylphenyl)-2-methylbenzonitrile (CID 102440643) is 4-(4-dodecoxy-3-methylphenyl)-2-methylbenzonitrile.
What is the SMILES notation for 4-(4-dodecoxy-3-methylphenyl)-2-methylbenzonitrile?
The canonical SMILES for 4-(4-dodecoxy-3-methylphenyl)-2-methylbenzonitrile is CCCCCCCCCCCCOc1ccc(-c2ccc(C#N)c(C)c2)cc1C.
What is the InChIKey of 4-(4-dodecoxy-3-methylphenyl)-2-methylbenzonitrile?
The InChIKey is CPPOEQUMUQWENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO/c1-4-5-6-7-8-9-10-11-12-13-18-29-27-17-16-25(20-23(27)3)24-14-15-26(21-28)22(2)19-24/h14-17,19-20H,4-13,18H2,1-3H3.
What are the key properties of 4-(4-dodecoxy-3-methylphenyl)-2-methylbenzonitrile?
4-(4-dodecoxy-3-methylphenyl)-2-methylbenzonitrile has a molecular weight of 391.60 g/mol, XLogP of 8.14, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-dodecoxy-3-methylphenyl)-2-methylbenzonitrile is sourced from PubChem (CID 102440643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).