4-(5-ethyl-2-methoxyphenyl)-4-isocyanatooxane

C15H19NO3 — CID 82090489

IUPAC4-(5-ethyl-2-methoxyphenyl)-4-isocyanatooxane
SMILESCCc1ccc(OC)c(C2(N=C=O)CCOCC2)c1
InChIInChI=1S/C15H19NO3/c1-3-12-4-5-14(18-2)13(10-12)15(16-11-17)6-8-19-9-7-15/h4-5,10H,3,6-9H2,1-2H3
InChIKeyOFMNCTNEBLGMSF-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.60
Rot. Bonds4

About 4-(5-ethyl-2-methoxyphenyl)-4-isocyanatooxane

4-(5-ethyl-2-methoxyphenyl)-4-isocyanatooxane (PubChem CID 82090489) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 4-(5-ethyl-2-methoxyphenyl)-4-isocyanatooxane.

Molecular Properties

Compound Name4-(5-ethyl-2-methoxyphenyl)-4-isocyanatooxane
PubChem CID82090489
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name4-(5-ethyl-2-methoxyphenyl)-4-isocyanatooxane
SMILESCCc1ccc(OC)c(C2(N=C=O)CCOCC2)c1
InChIInChI=1S/C15H19NO3/c1-3-12-4-5-14(18-2)13(10-12)15(16-11-17)6-8-19-9-7-15/h4-5,10H,3,6-9H2,1-2H3
InChIKeyOFMNCTNEBLGMSF-UHFFFAOYSA-N
XLogP2.60
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 4-(5-ethyl-2-methoxyphenyl)-4-isocyanatooxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-ethyl-2-(1-isocyanatocyclopentyl)-1-methoxybenzene
CID 82085814
4-[3-(1-isocyanatocyclopropyl)-4-methoxyphenyl]oxane
CID 117435813
1-ethyl-5-(1-isocyanatocyclopropyl)-2,4-dimethoxybenzene
CID 117370449
4-tert-butyl-2-(1-isocyanatocyclopropyl)-1-methoxybenzene
CID 117365446
4-ethyl-1-fluoro-2-(1-isocyanatocyclobutyl)benzene
CID 117312323
4-tert-butyl-2-(1-isocyanatocyclopentyl)-1-methoxybenzene
CID 117436315
4-(2,5-dimethylphenyl)-4-isocyanatooxane
CID 82082100
7-(1-isocyanatocyclopentyl)-6-methoxy-2,3-dihydro-1,4-benzodioxine
CID 117440090
2-ethyl-4-(1-isocyanatocyclopentyl)-1-methoxybenzene
CID 82085813
4-cyclopentyl-2-(1-isocyanatocyclopentyl)-1-methoxybenzene
CID 117459837
1-ethyl-4-(1-isocyanatocyclopentyl)-5-methoxy-2-methylsulfanylbenzene
CID 117470927
1-ethoxy-2-(1-isocyanatocyclopropyl)-4-methylbenzene
CID 117309286

Frequently Asked Questions

What is the IUPAC name of 4-(5-ethyl-2-methoxyphenyl)-4-isocyanatooxane?
The IUPAC name of 4-(5-ethyl-2-methoxyphenyl)-4-isocyanatooxane (CID 82090489) is 4-(5-ethyl-2-methoxyphenyl)-4-isocyanatooxane.
What is the SMILES notation for 4-(5-ethyl-2-methoxyphenyl)-4-isocyanatooxane?
The canonical SMILES for 4-(5-ethyl-2-methoxyphenyl)-4-isocyanatooxane is CCc1ccc(OC)c(C2(N=C=O)CCOCC2)c1.
What is the InChIKey of 4-(5-ethyl-2-methoxyphenyl)-4-isocyanatooxane?
The InChIKey is OFMNCTNEBLGMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-3-12-4-5-14(18-2)13(10-12)15(16-11-17)6-8-19-9-7-15/h4-5,10H,3,6-9H2,1-2H3.
What are the key properties of 4-(5-ethyl-2-methoxyphenyl)-4-isocyanatooxane?
4-(5-ethyl-2-methoxyphenyl)-4-isocyanatooxane has a molecular weight of 261.32 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-ethyl-2-methoxyphenyl)-4-isocyanatooxane is sourced from PubChem (CID 82090489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).