(4-nitrophenyl) N-(3,3-diphenylpropyl)-N-methylcarbamate

C23H22N2O4 — CID 45104540

IUPAC(4-nitrophenyl) N-(3,3-diphenylpropyl)-N-methylcarbamate
SMILESCN(CCC(c1ccccc1)c1ccccc1)C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H22N2O4/c1-24(23(26)29-21-14-12-20(13-15-21)25(27)28)17-16-22(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15,22H,16-17H2,1H3
InChIKeyFJLFZEKGZNUNFW-UHFFFAOYSA-N
MW390.44 g/mol
LogP5.25
Rot. Bonds7

About (4-nitrophenyl) N-(3,3-diphenylpropyl)-N-methylcarbamate

(4-nitrophenyl) N-(3,3-diphenylpropyl)-N-methylcarbamate (PubChem CID 45104540) has the molecular formula C23H22N2O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is (4-nitrophenyl) N-(3,3-diphenylpropyl)-N-methylcarbamate.

Molecular Properties

Compound Name(4-nitrophenyl) N-(3,3-diphenylpropyl)-N-methylcarbamate
PubChem CID45104540
Molecular FormulaC23H22N2O4
Molecular Weight390.44 g/mol
Exact Mass390.16
IUPAC Name(4-nitrophenyl) N-(3,3-diphenylpropyl)-N-methylcarbamate
SMILESCN(CCC(c1ccccc1)c1ccccc1)C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H22N2O4/c1-24(23(26)29-21-14-12-20(13-15-21)25(27)28)17-16-22(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15,22H,16-17H2,1H3
InChIKeyFJLFZEKGZNUNFW-UHFFFAOYSA-N
XLogP5.25
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.44
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) N-(3,3-diphenylpropyl)-N-methylcarbamate?
The IUPAC name of (4-nitrophenyl) N-(3,3-diphenylpropyl)-N-methylcarbamate (CID 45104540) is (4-nitrophenyl) N-(3,3-diphenylpropyl)-N-methylcarbamate.
What is the SMILES notation for (4-nitrophenyl) N-(3,3-diphenylpropyl)-N-methylcarbamate?
The canonical SMILES for (4-nitrophenyl) N-(3,3-diphenylpropyl)-N-methylcarbamate is CN(CCC(c1ccccc1)c1ccccc1)C(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) N-(3,3-diphenylpropyl)-N-methylcarbamate?
The InChIKey is FJLFZEKGZNUNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4/c1-24(23(26)29-21-14-12-20(13-15-21)25(27)28)17-16-22(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15,22H,16-17H2,1H3.
What are the key properties of (4-nitrophenyl) N-(3,3-diphenylpropyl)-N-methylcarbamate?
(4-nitrophenyl) N-(3,3-diphenylpropyl)-N-methylcarbamate has a molecular weight of 390.44 g/mol, XLogP of 5.25, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) N-(3,3-diphenylpropyl)-N-methylcarbamate is sourced from PubChem (CID 45104540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).