isocyanic acid;phenoxybenzene;propane-1,3-diol

C17H20N2O5 — CID 175117319

IUPACisocyanic acid;phenoxybenzene;propane-1,3-diol
SMILESN=C=O.N=C=O.OCCCO.c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C12H10O.C3H8O2.2CHNO/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;4-2-1-3-5;2*2-1-3/h1-10H;4-5H,1-3H2;2*2H
InChIKeyIAPPRCQLTHAXSS-UHFFFAOYSA-N
MW332.36 g/mol
LogP2.64
Rot. Bonds4

About isocyanic acid;phenoxybenzene;propane-1,3-diol

isocyanic acid;phenoxybenzene;propane-1,3-diol (PubChem CID 175117319) has the molecular formula C17H20N2O5 and a molecular weight of 332.36 g/mol. Its IUPAC name is isocyanic acid;phenoxybenzene;propane-1,3-diol.

Molecular Properties

Compound Nameisocyanic acid;phenoxybenzene;propane-1,3-diol
PubChem CID175117319
Molecular FormulaC17H20N2O5
Molecular Weight332.36 g/mol
Exact Mass332.14
IUPAC Nameisocyanic acid;phenoxybenzene;propane-1,3-diol
SMILESN=C=O.N=C=O.OCCCO.c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C12H10O.C3H8O2.2CHNO/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;4-2-1-3-5;2*2-1-3/h1-10H;4-5H,1-3H2;2*2H
InChIKeyIAPPRCQLTHAXSS-UHFFFAOYSA-N
XLogP2.64
TPSA131.53 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze isocyanic acid;phenoxybenzene;propane-1,3-diol 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

isocyanic acid;phenoxybenzene
CID 174909585
isocyanic acid;3-phenylpropan-1-ol
CID 174947619
ethane-1,2-diol;methanol;phenoxybenzene
CID 174609290
ethane-1,2-diol;phenoxybenzene;phosphoric acid
CID 175293363
5-(4-phenoxyphenoxy)pentan-1-ol
CID 62229008
4-hydroxy-1-(4-phenoxyphenyl)butan-1-one
CID 98016741
3-(2-phenoxyphenoxy)propan-1-ol
CID 54477263
oxophosphanium;phenoxybenzene
CID 161329594
anisole;isocyanic acid
CID 175305824
iron;phenoxybenzene
CID 174434720
CID 159259752
CID 159259752
potassium phenoxybenzene
CID 19858586

Frequently Asked Questions

What is the IUPAC name of isocyanic acid;phenoxybenzene;propane-1,3-diol?
The IUPAC name of isocyanic acid;phenoxybenzene;propane-1,3-diol (CID 175117319) is isocyanic acid;phenoxybenzene;propane-1,3-diol.
What is the SMILES notation for isocyanic acid;phenoxybenzene;propane-1,3-diol?
The canonical SMILES for isocyanic acid;phenoxybenzene;propane-1,3-diol is N=C=O.N=C=O.OCCCO.c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of isocyanic acid;phenoxybenzene;propane-1,3-diol?
The InChIKey is IAPPRCQLTHAXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O.C3H8O2.2CHNO/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;4-2-1-3-5;2*2-1-3/h1-10H;4-5H,1-3H2;2*2H.
What are the key properties of isocyanic acid;phenoxybenzene;propane-1,3-diol?
isocyanic acid;phenoxybenzene;propane-1,3-diol has a molecular weight of 332.36 g/mol, XLogP of 2.64, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanic acid;phenoxybenzene;propane-1,3-diol is sourced from PubChem (CID 175117319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).