1-isocyano-4-methoxy-5-methyl-2-(4-propan-2-ylphenyl)benzene

C18H19NO — CID 158416176

IUPAC1-isocyano-4-methoxy-5-methyl-2-(4-propan-2-ylphenyl)benzene
SMILES[C-]#[N+]c1cc(C)c(OC)cc1-c1ccc(C(C)C)cc1
InChIInChI=1S/C18H19NO/c1-12(2)14-6-8-15(9-7-14)16-11-18(20-5)13(3)10-17(16)19-4/h6-12H,1-3,5H3
InChIKeyMATOGVWMJFZTDK-UHFFFAOYSA-N
MW265.36 g/mol
LogP5.34
Rot. Bonds3

About 1-isocyano-4-methoxy-5-methyl-2-(4-propan-2-ylphenyl)benzene

1-isocyano-4-methoxy-5-methyl-2-(4-propan-2-ylphenyl)benzene (PubChem CID 158416176) has the molecular formula C18H19NO and a molecular weight of 265.36 g/mol. Its IUPAC name is 1-isocyano-4-methoxy-5-methyl-2-(4-propan-2-ylphenyl)benzene.

Molecular Properties

Compound Name1-isocyano-4-methoxy-5-methyl-2-(4-propan-2-ylphenyl)benzene
PubChem CID158416176
Molecular FormulaC18H19NO
Molecular Weight265.36 g/mol
Exact Mass265.15
IUPAC Name1-isocyano-4-methoxy-5-methyl-2-(4-propan-2-ylphenyl)benzene
SMILES[C-]#[N+]c1cc(C)c(OC)cc1-c1ccc(C(C)C)cc1
InChIInChI=1S/C18H19NO/c1-12(2)14-6-8-15(9-7-14)16-11-18(20-5)13(3)10-17(16)19-4/h6-12H,1-3,5H3
InChIKeyMATOGVWMJFZTDK-UHFFFAOYSA-N
XLogP5.34
TPSA13.59 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500265.36
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-isocyano-4-methoxy-5-methyl-2-(4-propan-2-ylphenyl)benzene;[6-methoxy-5-(4-propan-2-ylphenyl)pyrimidin-4-yl]methanol;bis([5-methyl-2-(4-propan-2-ylphenyl)phenyl]methanol);[2-(4-propan-2-ylphenyl)phenyl]methanol
CID 159879001
1-isocyano-4-methoxy-5-methyl-2-(4-propan-2-ylphenyl)benzene;[6-methoxy-5-(4-propan-2-ylphenyl)pyrimidin-4-yl]methanol;bis([5-methyl-2-(4-propan-2-ylphenyl)phenyl]methanol);[5-methyl-2-(5-propan-2-yl-2-pyridinyl)phenyl]methanol;[2-(4-propan-2-ylphenyl)phenyl]methanol
CID 160873961
4-methoxy-6-propan-2-ylazulene
CID 56627743
4-isocyano-2-methoxy-1-methylbenzene
CID 58757440
2-chloro-1-isocyano-4-propan-2-ylbenzene
CID 140697390
1-isocyano-4,5-dimethoxy-2-methylbenzene
CID 58999561
4-chloro-2-methyl-1-(4-propan-2-ylphenyl)benzene
CID 71243768
2,5-bis(4-propan-2-ylphenyl)benzene-1,4-diol
CID 121300355
1,2-diisocyano-4,5-bis(4-methylphenyl)benzene
CID 178078248
1-methoxy-4-methyl-6-propan-2-ylnaphthalene
CID 101078716
1-isocyano-3-methoxy-2-propan-2-ylbenzene
CID 156685675
2,4-dimethoxy-1-methylbenzene;ethane;1-phenoxy-4-propan-2-ylbenzene
CID 143595124

Frequently Asked Questions

What is the IUPAC name of 1-isocyano-4-methoxy-5-methyl-2-(4-propan-2-ylphenyl)benzene?
The IUPAC name of 1-isocyano-4-methoxy-5-methyl-2-(4-propan-2-ylphenyl)benzene (CID 158416176) is 1-isocyano-4-methoxy-5-methyl-2-(4-propan-2-ylphenyl)benzene.
What is the SMILES notation for 1-isocyano-4-methoxy-5-methyl-2-(4-propan-2-ylphenyl)benzene?
The canonical SMILES for 1-isocyano-4-methoxy-5-methyl-2-(4-propan-2-ylphenyl)benzene is [C-]#[N+]c1cc(C)c(OC)cc1-c1ccc(C(C)C)cc1.
What is the InChIKey of 1-isocyano-4-methoxy-5-methyl-2-(4-propan-2-ylphenyl)benzene?
The InChIKey is MATOGVWMJFZTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO/c1-12(2)14-6-8-15(9-7-14)16-11-18(20-5)13(3)10-17(16)19-4/h6-12H,1-3,5H3.
What are the key properties of 1-isocyano-4-methoxy-5-methyl-2-(4-propan-2-ylphenyl)benzene?
1-isocyano-4-methoxy-5-methyl-2-(4-propan-2-ylphenyl)benzene has a molecular weight of 265.36 g/mol, XLogP of 5.34, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyano-4-methoxy-5-methyl-2-(4-propan-2-ylphenyl)benzene is sourced from PubChem (CID 158416176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).