(3-oxo-3-phenoxypropyl) 6-cyanato-2-isocyanatohexanoate

C17H18N2O6 — CID 149103130

IUPAC(3-oxo-3-phenoxypropyl) 6-cyanato-2-isocyanatohexanoate
SMILESN#COCCCCC(N=C=O)C(=O)OCCC(=O)Oc1ccccc1
InChIInChI=1S/C17H18N2O6/c18-12-23-10-5-4-8-15(19-13-20)17(22)24-11-9-16(21)25-14-6-2-1-3-7-14/h1-3,6-7,15H,4-5,8-11H2
InChIKeyQVAGNZOAJFZRKA-UHFFFAOYSA-N
MW346.34 g/mol
LogP1.90
Rot. Bonds11

About (3-oxo-3-phenoxypropyl) 6-cyanato-2-isocyanatohexanoate

(3-oxo-3-phenoxypropyl) 6-cyanato-2-isocyanatohexanoate (PubChem CID 149103130) has the molecular formula C17H18N2O6 and a molecular weight of 346.34 g/mol. Its IUPAC name is (3-oxo-3-phenoxypropyl) 6-cyanato-2-isocyanatohexanoate.

Molecular Properties

Compound Name(3-oxo-3-phenoxypropyl) 6-cyanato-2-isocyanatohexanoate
PubChem CID149103130
Molecular FormulaC17H18N2O6
Molecular Weight346.34 g/mol
Exact Mass346.12
IUPAC Name(3-oxo-3-phenoxypropyl) 6-cyanato-2-isocyanatohexanoate
SMILESN#COCCCCC(N=C=O)C(=O)OCCC(=O)Oc1ccccc1
InChIInChI=1S/C17H18N2O6/c18-12-23-10-5-4-8-15(19-13-20)17(22)24-11-9-16(21)25-14-6-2-1-3-7-14/h1-3,6-7,15H,4-5,8-11H2
InChIKeyQVAGNZOAJFZRKA-UHFFFAOYSA-N
XLogP1.90
TPSA115.05 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (3-oxo-3-phenoxypropyl) 6-cyanato-2-isocyanatohexanoate 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-[3-(2-methylprop-2-enoyloxy)propoxy]-4-oxobutyl] 6-cyanato-2-isocyanatohexanoate
CID 58113305
phenyl 2,6-diisocyanatohexanoate;2-phenylethylbenzene
CID 175844389
1-O-[12-(2-methyl-5-oxo-5-phenoxypentanoyl)oxydodecyl] 5-O-phenyl 2-methylpentanedioate
CID 170185282
phenyl 5-phenoxypentanoate
CID 54534861
1-O-(6-chlorohexyl) 4-O-phenyl butanedioate
CID 91701908
diphenyl nonanedioate
CID 18428919
phenyl 4-aminobutanoate
CID 54753951
phenyl 3-aminopropanoate;hydrochloride
CID 67243612
phenyl 6-hydroxy-8-phenyloctanoate
CID 561941
2-O,4-O-bis(4-oxo-4-phenoxybutyl) 1-O-phenyl butane-1,2,4-tricarboxylate
CID 153042578
phenyl 11-amino-10-methylundecanoate;hydrochloride
CID 174630388
phenyl 4-(2-amino-3-phenylpropanoyl)oxybutanoate
CID 158712711

Frequently Asked Questions

What is the IUPAC name of (3-oxo-3-phenoxypropyl) 6-cyanato-2-isocyanatohexanoate?
The IUPAC name of (3-oxo-3-phenoxypropyl) 6-cyanato-2-isocyanatohexanoate (CID 149103130) is (3-oxo-3-phenoxypropyl) 6-cyanato-2-isocyanatohexanoate.
What is the SMILES notation for (3-oxo-3-phenoxypropyl) 6-cyanato-2-isocyanatohexanoate?
The canonical SMILES for (3-oxo-3-phenoxypropyl) 6-cyanato-2-isocyanatohexanoate is N#COCCCCC(N=C=O)C(=O)OCCC(=O)Oc1ccccc1.
What is the InChIKey of (3-oxo-3-phenoxypropyl) 6-cyanato-2-isocyanatohexanoate?
The InChIKey is QVAGNZOAJFZRKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O6/c18-12-23-10-5-4-8-15(19-13-20)17(22)24-11-9-16(21)25-14-6-2-1-3-7-14/h1-3,6-7,15H,4-5,8-11H2.
What are the key properties of (3-oxo-3-phenoxypropyl) 6-cyanato-2-isocyanatohexanoate?
(3-oxo-3-phenoxypropyl) 6-cyanato-2-isocyanatohexanoate has a molecular weight of 346.34 g/mol, XLogP of 1.90, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxo-3-phenoxypropyl) 6-cyanato-2-isocyanatohexanoate is sourced from PubChem (CID 149103130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).