propyl 4-[3-(2-nitrophenyl)prop-2-enoylamino]benzoate

C19H18N2O5 — CID 4252749

IUPACpropyl 4-[3-(2-nitrophenyl)prop-2-enoylamino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)C=Cc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H18N2O5/c1-2-13-26-19(23)15-7-10-16(11-8-15)20-18(22)12-9-14-5-3-4-6-17(14)21(24)25/h3-12H,2,13H2,1H3,(H,20,22)
InChIKeyNXBDEOJXZUOLGG-UHFFFAOYSA-N
MW354.36 g/mol
LogP3.81
Rot. Bonds7

About propyl 4-[3-(2-nitrophenyl)prop-2-enoylamino]benzoate

propyl 4-[3-(2-nitrophenyl)prop-2-enoylamino]benzoate (PubChem CID 4252749) has the molecular formula C19H18N2O5 and a molecular weight of 354.36 g/mol. Its IUPAC name is propyl 4-[3-(2-nitrophenyl)prop-2-enoylamino]benzoate.

Molecular Properties

Compound Namepropyl 4-[3-(2-nitrophenyl)prop-2-enoylamino]benzoate
PubChem CID4252749
Molecular FormulaC19H18N2O5
Molecular Weight354.36 g/mol
Exact Mass354.12
IUPAC Namepropyl 4-[3-(2-nitrophenyl)prop-2-enoylamino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)C=Cc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H18N2O5/c1-2-13-26-19(23)15-7-10-16(11-8-15)20-18(22)12-9-14-5-3-4-6-17(14)21(24)25/h3-12H,2,13H2,1H3,(H,20,22)
InChIKeyNXBDEOJXZUOLGG-UHFFFAOYSA-N
XLogP3.81
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

propyl 4-[3-(2-propoxyphenyl)prop-2-enoylamino]benzoate
CID 4278286
propyl 4-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]benzoate
CID 2292791
(Z)-N-(4-methylphenyl)-3-(2-nitrophenyl)prop-2-enamide
CID 2303612
N-(4-methylphenyl)-3-(2-nitrophenyl)prop-2-enamide
CID 690173
(E)-3-(2-nitrophenyl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide
CID 2678296
N-[4-(butylsulfamoyl)phenyl]-3-(2-nitrophenyl)prop-2-enamide
CID 2938761
(E)-N-(4-nitrophenyl)-3-(2-propoxyphenyl)prop-2-enamide
CID 19204245
[2-(4-ethylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2534012
propyl 4-[(2-nitrophenyl)methylamino]benzoate
CID 78822749
(E)-3-(2-nitrophenyl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 2684287
methyl 2-chloro-5-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoate
CID 38236759
propyl 4-[3-(4-bromophenyl)prop-2-enoylamino]benzoate
CID 2930689

Frequently Asked Questions

What is the IUPAC name of propyl 4-[3-(2-nitrophenyl)prop-2-enoylamino]benzoate?
The IUPAC name of propyl 4-[3-(2-nitrophenyl)prop-2-enoylamino]benzoate (CID 4252749) is propyl 4-[3-(2-nitrophenyl)prop-2-enoylamino]benzoate.
What is the SMILES notation for propyl 4-[3-(2-nitrophenyl)prop-2-enoylamino]benzoate?
The canonical SMILES for propyl 4-[3-(2-nitrophenyl)prop-2-enoylamino]benzoate is CCCOC(=O)c1ccc(NC(=O)C=Cc2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of propyl 4-[3-(2-nitrophenyl)prop-2-enoylamino]benzoate?
The InChIKey is NXBDEOJXZUOLGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5/c1-2-13-26-19(23)15-7-10-16(11-8-15)20-18(22)12-9-14-5-3-4-6-17(14)21(24)25/h3-12H,2,13H2,1H3,(H,20,22).
What are the key properties of propyl 4-[3-(2-nitrophenyl)prop-2-enoylamino]benzoate?
propyl 4-[3-(2-nitrophenyl)prop-2-enoylamino]benzoate has a molecular weight of 354.36 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[3-(2-nitrophenyl)prop-2-enoylamino]benzoate is sourced from PubChem (CID 4252749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).