[3-(4-anilinoanilino)-2-hydroperoxypropyl] prop-2-enoate

C18H20N2O4 — CID 152658846

IUPAC[3-(4-anilinoanilino)-2-hydroperoxypropyl] prop-2-enoate
SMILESC=CC(=O)OCC(CNc1ccc(Nc2ccccc2)cc1)OO
InChIInChI=1S/C18H20N2O4/c1-2-18(21)23-13-17(24-22)12-19-14-8-10-16(11-9-14)20-15-6-4-3-5-7-15/h2-11,17,19-20,22H,1,12-13H2
InChIKeyZJCRYCLXNQNHNR-UHFFFAOYSA-N
MW328.37 g/mol
LogP3.43
Rot. Bonds9

About [3-(4-anilinoanilino)-2-hydroperoxypropyl] prop-2-enoate

[3-(4-anilinoanilino)-2-hydroperoxypropyl] prop-2-enoate (PubChem CID 152658846) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is [3-(4-anilinoanilino)-2-hydroperoxypropyl] prop-2-enoate.

Molecular Properties

Compound Name[3-(4-anilinoanilino)-2-hydroperoxypropyl] prop-2-enoate
PubChem CID152658846
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name[3-(4-anilinoanilino)-2-hydroperoxypropyl] prop-2-enoate
SMILESC=CC(=O)OCC(CNc1ccc(Nc2ccccc2)cc1)OO
InChIInChI=1S/C18H20N2O4/c1-2-18(21)23-13-17(24-22)12-19-14-8-10-16(11-9-14)20-15-6-4-3-5-7-15/h2-11,17,19-20,22H,1,12-13H2
InChIKeyZJCRYCLXNQNHNR-UHFFFAOYSA-N
XLogP3.43
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(4-anilinoanilino)-2-hydroperoxypropyl] prop-2-enoate?
The IUPAC name of [3-(4-anilinoanilino)-2-hydroperoxypropyl] prop-2-enoate (CID 152658846) is [3-(4-anilinoanilino)-2-hydroperoxypropyl] prop-2-enoate.
What is the SMILES notation for [3-(4-anilinoanilino)-2-hydroperoxypropyl] prop-2-enoate?
The canonical SMILES for [3-(4-anilinoanilino)-2-hydroperoxypropyl] prop-2-enoate is C=CC(=O)OCC(CNc1ccc(Nc2ccccc2)cc1)OO.
What is the InChIKey of [3-(4-anilinoanilino)-2-hydroperoxypropyl] prop-2-enoate?
The InChIKey is ZJCRYCLXNQNHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-2-18(21)23-13-17(24-22)12-19-14-8-10-16(11-9-14)20-15-6-4-3-5-7-15/h2-11,17,19-20,22H,1,12-13H2.
What are the key properties of [3-(4-anilinoanilino)-2-hydroperoxypropyl] prop-2-enoate?
[3-(4-anilinoanilino)-2-hydroperoxypropyl] prop-2-enoate has a molecular weight of 328.37 g/mol, XLogP of 3.43, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-anilinoanilino)-2-hydroperoxypropyl] prop-2-enoate is sourced from PubChem (CID 152658846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).