phenyl 2,6-diisocyanatohexanoate;2-phenylethylbenzene

C28H28N2O4 — CID 175844389

IUPACphenyl 2,6-diisocyanatohexanoate;2-phenylethylbenzene
SMILESO=C=NCCCCC(N=C=O)C(=O)Oc1ccccc1.c1ccc(CCc2ccccc2)cc1
InChIInChI=1S/C14H14N2O4.C14H14/c17-10-15-9-5-4-8-13(16-11-18)14(19)20-12-6-2-1-3-7-12;1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-3,6-7,13H,4-5,8-9H2;1-10H,11-12H2
InChIKeyQEDCOPMGZKBXCY-UHFFFAOYSA-N
MW456.54 g/mol
LogP5.27
Rot. Bonds11

About phenyl 2,6-diisocyanatohexanoate;2-phenylethylbenzene

phenyl 2,6-diisocyanatohexanoate;2-phenylethylbenzene (PubChem CID 175844389) has the molecular formula C28H28N2O4 and a molecular weight of 456.54 g/mol. Its IUPAC name is phenyl 2,6-diisocyanatohexanoate;2-phenylethylbenzene.

Molecular Properties

Compound Namephenyl 2,6-diisocyanatohexanoate;2-phenylethylbenzene
PubChem CID175844389
Molecular FormulaC28H28N2O4
Molecular Weight456.54 g/mol
Exact Mass456.20
IUPAC Namephenyl 2,6-diisocyanatohexanoate;2-phenylethylbenzene
SMILESO=C=NCCCCC(N=C=O)C(=O)Oc1ccccc1.c1ccc(CCc2ccccc2)cc1
InChIInChI=1S/C14H14N2O4.C14H14/c17-10-15-9-5-4-8-13(16-11-18)14(19)20-12-6-2-1-3-7-12;1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-3,6-7,13H,4-5,8-9H2;1-10H,11-12H2
InChIKeyQEDCOPMGZKBXCY-UHFFFAOYSA-N
XLogP5.27
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.54
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-2,6-diisocyanatohexanoate
CID 71440643
bis(2-isocyanatoethyl) carbonate;2,6-diisocyanatohexanoic acid
CID 175056292
diphenyl 2-(3-phenylpropyl)propanedioate
CID 141391929
CID 164523807
CID 164523807
(3-oxo-3-phenoxypropyl) 6-cyanato-2-isocyanatohexanoate
CID 149103130
2-isocyanatoethylbenzene;1-isocyanatooctadecane
CID 157275379
10-isocyanato-1-phenyldecan-1-ol
CID 155127886
10-isocyanatodecoxybenzene
CID 18431201
(2R)-2-isocyanato-3-phenylpropanamide
CID 175808493
2-isocyanato-3-phenylpropanamide
CID 151880356
phenyl (2S)-3-phenyl-2-thionitrosopropanoate;hydrochloride
CID 88771740
phenyl 6-hydroxy-8-phenyloctanoate
CID 561941

Frequently Asked Questions

What is the IUPAC name of phenyl 2,6-diisocyanatohexanoate;2-phenylethylbenzene?
The IUPAC name of phenyl 2,6-diisocyanatohexanoate;2-phenylethylbenzene (CID 175844389) is phenyl 2,6-diisocyanatohexanoate;2-phenylethylbenzene.
What is the SMILES notation for phenyl 2,6-diisocyanatohexanoate;2-phenylethylbenzene?
The canonical SMILES for phenyl 2,6-diisocyanatohexanoate;2-phenylethylbenzene is O=C=NCCCCC(N=C=O)C(=O)Oc1ccccc1.c1ccc(CCc2ccccc2)cc1.
What is the InChIKey of phenyl 2,6-diisocyanatohexanoate;2-phenylethylbenzene?
The InChIKey is QEDCOPMGZKBXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4.C14H14/c17-10-15-9-5-4-8-13(16-11-18)14(19)20-12-6-2-1-3-7-12;1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-3,6-7,13H,4-5,8-9H2;1-10H,11-12H2.
What are the key properties of phenyl 2,6-diisocyanatohexanoate;2-phenylethylbenzene?
phenyl 2,6-diisocyanatohexanoate;2-phenylethylbenzene has a molecular weight of 456.54 g/mol, XLogP of 5.27, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2,6-diisocyanatohexanoate;2-phenylethylbenzene is sourced from PubChem (CID 175844389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).