(3-phenylphenyl) N-octylcarbamate

C21H27NO2 — CID 24881672

IUPAC(3-phenylphenyl) N-octylcarbamate
SMILESCCCCCCCCNC(=O)Oc1cccc(-c2ccccc2)c1
InChIInChI=1S/C21H27NO2/c1-2-3-4-5-6-10-16-22-21(23)24-20-15-11-14-19(17-20)18-12-8-7-9-13-18/h7-9,11-15,17H,2-6,10,16H2,1H3,(H,22,23)
InChIKeyZVIQRVAPSQCQGM-UHFFFAOYSA-N
MW325.45 g/mol
LogP5.80
Rot. Bonds9

About (3-phenylphenyl) N-octylcarbamate

(3-phenylphenyl) N-octylcarbamate (PubChem CID 24881672) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is (3-phenylphenyl) N-octylcarbamate.

Molecular Properties

Compound Name(3-phenylphenyl) N-octylcarbamate
PubChem CID24881672
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC Name(3-phenylphenyl) N-octylcarbamate
SMILESCCCCCCCCNC(=O)Oc1cccc(-c2ccccc2)c1
InChIInChI=1S/C21H27NO2/c1-2-3-4-5-6-10-16-22-21(23)24-20-15-11-14-19(17-20)18-12-8-7-9-13-18/h7-9,11-15,17H,2-6,10,16H2,1H3,(H,22,23)
InChIKeyZVIQRVAPSQCQGM-UHFFFAOYSA-N
XLogP5.80
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.45
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-phenylphenyl) N-octylcarbamate?
The IUPAC name of (3-phenylphenyl) N-octylcarbamate (CID 24881672) is (3-phenylphenyl) N-octylcarbamate.
What is the SMILES notation for (3-phenylphenyl) N-octylcarbamate?
The canonical SMILES for (3-phenylphenyl) N-octylcarbamate is CCCCCCCCNC(=O)Oc1cccc(-c2ccccc2)c1.
What is the InChIKey of (3-phenylphenyl) N-octylcarbamate?
The InChIKey is ZVIQRVAPSQCQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO2/c1-2-3-4-5-6-10-16-22-21(23)24-20-15-11-14-19(17-20)18-12-8-7-9-13-18/h7-9,11-15,17H,2-6,10,16H2,1H3,(H,22,23).
What are the key properties of (3-phenylphenyl) N-octylcarbamate?
(3-phenylphenyl) N-octylcarbamate has a molecular weight of 325.45 g/mol, XLogP of 5.80, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenylphenyl) N-octylcarbamate is sourced from PubChem (CID 24881672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).