prop-2-enyl 4-[(4-nitro-2-prop-2-enoxybenzoyl)amino]-2-prop-2-enoxybenzoate

C23H22N2O7 — CID 153496259

IUPACprop-2-enyl 4-[(4-nitro-2-prop-2-enoxybenzoyl)amino]-2-prop-2-enoxybenzoate
SMILESC=CCOC(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2OCC=C)cc1OCC=C
InChIInChI=1S/C23H22N2O7/c1-4-11-30-20-14-16(7-9-19(20)23(27)32-13-6-3)24-22(26)18-10-8-17(25(28)29)15-21(18)31-12-5-2/h4-10,14-15H,1-3,11-13H2,(H,24,26)
InChIKeyKRMKXMWZJWYMRF-UHFFFAOYSA-N
MW438.44 g/mol
LogP4.32
Rot. Bonds12

About prop-2-enyl 4-[(4-nitro-2-prop-2-enoxybenzoyl)amino]-2-prop-2-enoxybenzoate

prop-2-enyl 4-[(4-nitro-2-prop-2-enoxybenzoyl)amino]-2-prop-2-enoxybenzoate (PubChem CID 153496259) has the molecular formula C23H22N2O7 and a molecular weight of 438.44 g/mol. Its IUPAC name is prop-2-enyl 4-[(4-nitro-2-prop-2-enoxybenzoyl)amino]-2-prop-2-enoxybenzoate.

Molecular Properties

Compound Nameprop-2-enyl 4-[(4-nitro-2-prop-2-enoxybenzoyl)amino]-2-prop-2-enoxybenzoate
PubChem CID153496259
Molecular FormulaC23H22N2O7
Molecular Weight438.44 g/mol
Exact Mass438.14
IUPAC Nameprop-2-enyl 4-[(4-nitro-2-prop-2-enoxybenzoyl)amino]-2-prop-2-enoxybenzoate
SMILESC=CCOC(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2OCC=C)cc1OCC=C
InChIInChI=1S/C23H22N2O7/c1-4-11-30-20-14-16(7-9-19(20)23(27)32-13-6-3)24-22(26)18-10-8-17(25(28)29)15-21(18)31-12-5-2/h4-10,14-15H,1-3,11-13H2,(H,24,26)
InChIKeyKRMKXMWZJWYMRF-UHFFFAOYSA-N
XLogP4.32
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze prop-2-enyl 4-[(4-nitro-2-prop-2-enoxybenzoyl)amino]-2-prop-2-enoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-nitro-2-prop-2-enoxycarbonylbenzoic acid
CID 54278485
3-nitro-N-(4-prop-2-enoxyphenyl)benzamide
CID 4952466
ethyl 2-chloro-4-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 92671761
N-(6-bromo-3-pyridinyl)-2-methoxy-4-nitrobenzamide
CID 106509645
(5-nitro-2-prop-2-enoxyphenyl)methanamine
CID 60889967
N-(3,4-dipropoxyphenyl)-2-methoxy-5-nitrobenzamide
CID 9376413
ethyl 4-[(2,4-dinitrobenzoyl)amino]benzoate
CID 3102908
2-hydroxy-4-nitro-N-(4-nitrophenyl)benzamide
CID 18931505
2-ethoxy-N-(4-methoxyphenyl)-5-nitrobenzamide
CID 141452154
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-amino-4-nitrobenzoate
CID 7149110
2-[(3,4-dichlorophenyl)carbamoyl]-4-nitrobenzoate
CID 7386526
2-(4-nitrophenoxy)-N-(3-prop-2-enoxyphenyl)acetamide
CID 17086678

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4-[(4-nitro-2-prop-2-enoxybenzoyl)amino]-2-prop-2-enoxybenzoate?
The IUPAC name of prop-2-enyl 4-[(4-nitro-2-prop-2-enoxybenzoyl)amino]-2-prop-2-enoxybenzoate (CID 153496259) is prop-2-enyl 4-[(4-nitro-2-prop-2-enoxybenzoyl)amino]-2-prop-2-enoxybenzoate.
What is the SMILES notation for prop-2-enyl 4-[(4-nitro-2-prop-2-enoxybenzoyl)amino]-2-prop-2-enoxybenzoate?
The canonical SMILES for prop-2-enyl 4-[(4-nitro-2-prop-2-enoxybenzoyl)amino]-2-prop-2-enoxybenzoate is C=CCOC(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2OCC=C)cc1OCC=C.
What is the InChIKey of prop-2-enyl 4-[(4-nitro-2-prop-2-enoxybenzoyl)amino]-2-prop-2-enoxybenzoate?
The InChIKey is KRMKXMWZJWYMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O7/c1-4-11-30-20-14-16(7-9-19(20)23(27)32-13-6-3)24-22(26)18-10-8-17(25(28)29)15-21(18)31-12-5-2/h4-10,14-15H,1-3,11-13H2,(H,24,26).
What are the key properties of prop-2-enyl 4-[(4-nitro-2-prop-2-enoxybenzoyl)amino]-2-prop-2-enoxybenzoate?
prop-2-enyl 4-[(4-nitro-2-prop-2-enoxybenzoyl)amino]-2-prop-2-enoxybenzoate has a molecular weight of 438.44 g/mol, XLogP of 4.32, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 4-[(4-nitro-2-prop-2-enoxybenzoyl)amino]-2-prop-2-enoxybenzoate is sourced from PubChem (CID 153496259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).