1-isocyano-4-(4-nonoxyphenyl)benzene

C22H27NO — CID 122401531

IUPAC1-isocyano-4-(4-nonoxyphenyl)benzene
SMILES[C-]#[N+]c1ccc(-c2ccc(OCCCCCCCCC)cc2)cc1
InChIInChI=1S/C22H27NO/c1-3-4-5-6-7-8-9-18-24-22-16-12-20(13-17-22)19-10-14-21(23-2)15-11-19/h10-17H,3-9,18H2,1H3
InChIKeyVKRPYAHQOJDGAK-UHFFFAOYSA-N
MW321.46 g/mol
LogP7.03
Rot. Bonds10

About 1-isocyano-4-(4-nonoxyphenyl)benzene

1-isocyano-4-(4-nonoxyphenyl)benzene (PubChem CID 122401531) has the molecular formula C22H27NO and a molecular weight of 321.46 g/mol. Its IUPAC name is 1-isocyano-4-(4-nonoxyphenyl)benzene.

Molecular Properties

Compound Name1-isocyano-4-(4-nonoxyphenyl)benzene
PubChem CID122401531
Molecular FormulaC22H27NO
Molecular Weight321.46 g/mol
Exact Mass321.21
IUPAC Name1-isocyano-4-(4-nonoxyphenyl)benzene
SMILES[C-]#[N+]c1ccc(-c2ccc(OCCCCCCCCC)cc2)cc1
InChIInChI=1S/C22H27NO/c1-3-4-5-6-7-8-9-18-24-22-16-12-20(13-17-22)19-10-14-21(23-2)15-11-19/h10-17H,3-9,18H2,1H3
InChIKeyVKRPYAHQOJDGAK-UHFFFAOYSA-N
XLogP7.03
TPSA13.59 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.46
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-heptoxy-4-(4-isocyanophenyl)benzene
CID 122401532
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
[4-(4-hexoxyphenyl)phenyl] 4-isocyanobenzoate
CID 15898608
[4-(4-octoxyphenyl)phenyl] 4-isocyanobenzoate
CID 15898609
(4-dodecoxyphenyl)-(4-isocyanophenyl)-phenylsulfanium
CID 58332389
4-(4-heptoxyphenyl)benzenethiol
CID 70387971
1-isocyano-4-(6-methoxyhexoxy)benzene
CID 59524872
4-(4-hexoxyphenyl)benzenethiol
CID 70387562
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
1-hexoxy-4-[(E)-2-[4-[(E)-2-[4-[4-[(E)-2-[4-[(E)-2-(4-hexoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 101334756

Frequently Asked Questions

What is the IUPAC name of 1-isocyano-4-(4-nonoxyphenyl)benzene?
The IUPAC name of 1-isocyano-4-(4-nonoxyphenyl)benzene (CID 122401531) is 1-isocyano-4-(4-nonoxyphenyl)benzene.
What is the SMILES notation for 1-isocyano-4-(4-nonoxyphenyl)benzene?
The canonical SMILES for 1-isocyano-4-(4-nonoxyphenyl)benzene is [C-]#[N+]c1ccc(-c2ccc(OCCCCCCCCC)cc2)cc1.
What is the InChIKey of 1-isocyano-4-(4-nonoxyphenyl)benzene?
The InChIKey is VKRPYAHQOJDGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO/c1-3-4-5-6-7-8-9-18-24-22-16-12-20(13-17-22)19-10-14-21(23-2)15-11-19/h10-17H,3-9,18H2,1H3.
What are the key properties of 1-isocyano-4-(4-nonoxyphenyl)benzene?
1-isocyano-4-(4-nonoxyphenyl)benzene has a molecular weight of 321.46 g/mol, XLogP of 7.03, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyano-4-(4-nonoxyphenyl)benzene is sourced from PubChem (CID 122401531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).