isocyanatobenzene;octan-1-ol;octyl 2-phenylacetate

C31H47NO4 — CID 158879860

IUPACisocyanatobenzene;octan-1-ol;octyl 2-phenylacetate
SMILESCCCCCCCCO.CCCCCCCCOC(=O)Cc1ccccc1.O=C=Nc1ccccc1
InChIInChI=1S/C16H24O2.C8H18O.C7H5NO/c1-2-3-4-5-6-10-13-18-16(17)14-15-11-8-7-9-12-15;1-2-3-4-5-6-7-8-9;9-6-8-7-4-2-1-3-5-7/h7-9,11-12H,2-6,10,13-14H2,1H3;9H,2-8H2,1H3;1-5H
InChIKeyJCWYSAPZDOLSIP-UHFFFAOYSA-N
MW497.72 g/mol
LogP8.13
Rot. Bonds16

About isocyanatobenzene;octan-1-ol;octyl 2-phenylacetate

isocyanatobenzene;octan-1-ol;octyl 2-phenylacetate (PubChem CID 158879860) has the molecular formula C31H47NO4 and a molecular weight of 497.72 g/mol. Its IUPAC name is isocyanatobenzene;octan-1-ol;octyl 2-phenylacetate.

Molecular Properties

Compound Nameisocyanatobenzene;octan-1-ol;octyl 2-phenylacetate
PubChem CID158879860
Molecular FormulaC31H47NO4
Molecular Weight497.72 g/mol
Exact Mass497.35
IUPAC Nameisocyanatobenzene;octan-1-ol;octyl 2-phenylacetate
SMILESCCCCCCCCO.CCCCCCCCOC(=O)Cc1ccccc1.O=C=Nc1ccccc1
InChIInChI=1S/C16H24O2.C8H18O.C7H5NO/c1-2-3-4-5-6-10-13-18-16(17)14-15-11-8-7-9-12-15;1-2-3-4-5-6-7-8-9;9-6-8-7-4-2-1-3-5-7/h7-9,11-12H,2-6,10,13-14H2,1H3;9H,2-8H2,1H3;1-5H
InChIKeyJCWYSAPZDOLSIP-UHFFFAOYSA-N
XLogP8.13
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.72
LogP ≤ 58.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

octyl 2-phenylacetate;oxophosphanium
CID 160645862
dodecyl 2-[4-(2-dodecoxy-2-oxoethyl)phenyl]acetate
CID 160686951
decyl 2-(4-phenylphenyl)acetate
CID 121280824
2-pentoxybenzoic acid;pentyl 2-phenylacetate
CID 161192270
pentyl 4-isocyanatobenzoate
CID 169354455
decyl 2-[4-(2-chlorophenyl)phenyl]acetate
CID 121325059
dodecyl 2-(2-phenylphenyl)acetate
CID 54053058
octyl 2-[2-oxo-2-(3-phenylpropoxy)ethoxy]acetate
CID 91710114
4-O-benzyl 1-O-octyl butanedioate
CID 528266
dodecyl 2-[benzyl(methyl)amino]acetate
CID 101127570
4-heptoxybutylbenzene;octane;4-phenylbutan-1-ol
CID 157211945
pentyl 2-oxo-3-phenylpropanoate
CID 22404239

Frequently Asked Questions

What is the IUPAC name of isocyanatobenzene;octan-1-ol;octyl 2-phenylacetate?
The IUPAC name of isocyanatobenzene;octan-1-ol;octyl 2-phenylacetate (CID 158879860) is isocyanatobenzene;octan-1-ol;octyl 2-phenylacetate.
What is the SMILES notation for isocyanatobenzene;octan-1-ol;octyl 2-phenylacetate?
The canonical SMILES for isocyanatobenzene;octan-1-ol;octyl 2-phenylacetate is CCCCCCCCO.CCCCCCCCOC(=O)Cc1ccccc1.O=C=Nc1ccccc1.
What is the InChIKey of isocyanatobenzene;octan-1-ol;octyl 2-phenylacetate?
The InChIKey is JCWYSAPZDOLSIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2.C8H18O.C7H5NO/c1-2-3-4-5-6-10-13-18-16(17)14-15-11-8-7-9-12-15;1-2-3-4-5-6-7-8-9;9-6-8-7-4-2-1-3-5-7/h7-9,11-12H,2-6,10,13-14H2,1H3;9H,2-8H2,1H3;1-5H.
What are the key properties of isocyanatobenzene;octan-1-ol;octyl 2-phenylacetate?
isocyanatobenzene;octan-1-ol;octyl 2-phenylacetate has a molecular weight of 497.72 g/mol, XLogP of 8.13, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanatobenzene;octan-1-ol;octyl 2-phenylacetate is sourced from PubChem (CID 158879860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).