4-[5-(isocyanatomethyl)-2-methoxyphenoxy]oxane

C14H17NO4 — CID 117412382

IUPAC4-[5-(isocyanatomethyl)-2-methoxyphenoxy]oxane
SMILESCOc1ccc(CN=C=O)cc1OC1CCOCC1
InChIInChI=1S/C14H17NO4/c1-17-13-3-2-11(9-15-10-16)8-14(13)19-12-4-6-18-7-5-12/h2-3,8,12H,4-7,9H2,1H3
InChIKeyZLJQMQNLLKQUQS-UHFFFAOYSA-N
MW263.29 g/mol
LogP2.09
Rot. Bonds5

About 4-[5-(isocyanatomethyl)-2-methoxyphenoxy]oxane

4-[5-(isocyanatomethyl)-2-methoxyphenoxy]oxane (PubChem CID 117412382) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 4-[5-(isocyanatomethyl)-2-methoxyphenoxy]oxane.

Molecular Properties

Compound Name4-[5-(isocyanatomethyl)-2-methoxyphenoxy]oxane
PubChem CID117412382
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name4-[5-(isocyanatomethyl)-2-methoxyphenoxy]oxane
SMILESCOc1ccc(CN=C=O)cc1OC1CCOCC1
InChIInChI=1S/C14H17NO4/c1-17-13-3-2-11(9-15-10-16)8-14(13)19-12-4-6-18-7-5-12/h2-3,8,12H,4-7,9H2,1H3
InChIKeyZLJQMQNLLKQUQS-UHFFFAOYSA-N
XLogP2.09
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[5-(isocyanatomethyl)-2-methoxyphenoxy]oxane 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

3-[5-(isocyanatomethyl)-2-methoxyphenoxy]oxane
CID 117412381
1-cyclopentyloxy-4-(isocyanatomethyl)-2-methoxybenzene
CID 117370516
2-chloro-1-cyclopropyloxy-4-(isocyanatomethyl)benzene
CID 117321037
3-[4-methoxy-3-(oxan-4-yloxy)phenyl]-2-methylpropanoic acid
CID 117474871
N-[[4-methoxy-3-(oxan-4-yloxy)phenyl]methyl]propan-1-amine
CID 63934986
3-[3-methoxy-4-(oxan-4-yloxy)phenyl]propan-1-ol
CID 117420008
4-(isocyanatomethyl)-2-methoxy-1-(methoxymethoxy)benzene
CID 22507326
4-(isocyanatomethyl)-1-methoxy-2-propan-2-ylbenzene
CID 82283009
2-[4-methoxy-3-(oxolan-3-yloxy)phenyl]-N-methylethanamine
CID 115005118
ethyl 2-hydroxy-2-[4-methoxy-3-(oxan-4-yloxy)phenyl]acetate
CID 117495301
4-[4-methoxy-3-(oxolan-3-yloxy)phenyl]butanoic acid
CID 117449997
4-methoxy-3-[(3R)-oxolan-3-yl]oxybenzaldehyde
CID 54175149

Frequently Asked Questions

What is the IUPAC name of 4-[5-(isocyanatomethyl)-2-methoxyphenoxy]oxane?
The IUPAC name of 4-[5-(isocyanatomethyl)-2-methoxyphenoxy]oxane (CID 117412382) is 4-[5-(isocyanatomethyl)-2-methoxyphenoxy]oxane.
What is the SMILES notation for 4-[5-(isocyanatomethyl)-2-methoxyphenoxy]oxane?
The canonical SMILES for 4-[5-(isocyanatomethyl)-2-methoxyphenoxy]oxane is COc1ccc(CN=C=O)cc1OC1CCOCC1.
What is the InChIKey of 4-[5-(isocyanatomethyl)-2-methoxyphenoxy]oxane?
The InChIKey is ZLJQMQNLLKQUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-17-13-3-2-11(9-15-10-16)8-14(13)19-12-4-6-18-7-5-12/h2-3,8,12H,4-7,9H2,1H3.
What are the key properties of 4-[5-(isocyanatomethyl)-2-methoxyphenoxy]oxane?
4-[5-(isocyanatomethyl)-2-methoxyphenoxy]oxane has a molecular weight of 263.29 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(isocyanatomethyl)-2-methoxyphenoxy]oxane is sourced from PubChem (CID 117412382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).