4-[3-(1-isocyanatocyclopropyl)-4-methoxyphenyl]oxane

C16H19NO3 — CID 117435813

IUPAC4-[3-(1-isocyanatocyclopropyl)-4-methoxyphenyl]oxane
SMILESCOc1ccc(C2CCOCC2)cc1C1(N=C=O)CC1
InChIInChI=1S/C16H19NO3/c1-19-15-3-2-13(12-4-8-20-9-5-12)10-14(15)16(6-7-16)17-11-18/h2-3,10,12H,4-9H2,1H3
InChIKeyJORBAASFWCHSFE-UHFFFAOYSA-N
MW273.33 g/mol
LogP2.91
Rot. Bonds4

About 4-[3-(1-isocyanatocyclopropyl)-4-methoxyphenyl]oxane

4-[3-(1-isocyanatocyclopropyl)-4-methoxyphenyl]oxane (PubChem CID 117435813) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 4-[3-(1-isocyanatocyclopropyl)-4-methoxyphenyl]oxane.

Molecular Properties

Compound Name4-[3-(1-isocyanatocyclopropyl)-4-methoxyphenyl]oxane
PubChem CID117435813
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name4-[3-(1-isocyanatocyclopropyl)-4-methoxyphenyl]oxane
SMILESCOc1ccc(C2CCOCC2)cc1C1(N=C=O)CC1
InChIInChI=1S/C16H19NO3/c1-19-15-3-2-13(12-4-8-20-9-5-12)10-14(15)16(6-7-16)17-11-18/h2-3,10,12H,4-9H2,1H3
InChIKeyJORBAASFWCHSFE-UHFFFAOYSA-N
XLogP2.91
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.91
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'}

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Related Compounds

4-cyclopentyl-2-(1-isocyanatocyclopentyl)-1-methoxybenzene
CID 117459837
4-(5-ethyl-2-methoxyphenyl)-4-isocyanatooxane
CID 82090489
4-tert-butyl-2-(1-isocyanatocyclopropyl)-1-methoxybenzene
CID 117365446
4-[2-(1-isocyanatocyclopropyl)phenyl]oxane
CID 117360119
4-chloro-2-(1-isocyanatocyclobutyl)-1-methoxybenzene
CID 117348075
3-[2-(1-isocyanatocyclopropyl)-6-methoxyphenoxy]oxolane
CID 117440099
4-tert-butyl-2-(1-isocyanatocyclopentyl)-1-methoxybenzene
CID 117436315
2-[2-methoxy-5-(oxan-4-yl)phenyl]acetic acid
CID 117379181
4-ethyl-2-(1-isocyanatocyclopentyl)-1-methoxybenzene
CID 82085814
1-[[2-methoxy-5-(oxan-4-yl)phenyl]methyl]cyclopropan-1-amine
CID 117408208
6-(1-isocyanatocyclopropyl)-5-methoxy-2,3-dihydro-1-benzofuran
CID 117333993
1-ethyl-5-(1-isocyanatocyclopropyl)-2,4-dimethoxybenzene
CID 117370449

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-isocyanatocyclopropyl)-4-methoxyphenyl]oxane?
The IUPAC name of 4-[3-(1-isocyanatocyclopropyl)-4-methoxyphenyl]oxane (CID 117435813) is 4-[3-(1-isocyanatocyclopropyl)-4-methoxyphenyl]oxane.
What is the SMILES notation for 4-[3-(1-isocyanatocyclopropyl)-4-methoxyphenyl]oxane?
The canonical SMILES for 4-[3-(1-isocyanatocyclopropyl)-4-methoxyphenyl]oxane is COc1ccc(C2CCOCC2)cc1C1(N=C=O)CC1.
What is the InChIKey of 4-[3-(1-isocyanatocyclopropyl)-4-methoxyphenyl]oxane?
The InChIKey is JORBAASFWCHSFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-19-15-3-2-13(12-4-8-20-9-5-12)10-14(15)16(6-7-16)17-11-18/h2-3,10,12H,4-9H2,1H3.
What are the key properties of 4-[3-(1-isocyanatocyclopropyl)-4-methoxyphenyl]oxane?
4-[3-(1-isocyanatocyclopropyl)-4-methoxyphenyl]oxane has a molecular weight of 273.33 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-isocyanatocyclopropyl)-4-methoxyphenyl]oxane is sourced from PubChem (CID 117435813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).