N-[1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-[(2-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide

C24H18N4O7 — CID 135601224

IUPACN-[1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-[(2-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(N/N=C/c1cccc([N+](=O)[O-])c1O)C(=Cc1ccc2c(c1)OCO2)NC(=O)c1ccccc1
InChIInChI=1S/C24H18N4O7/c29-22-17(7-4-8-19(22)28(32)33)13-25-27-24(31)18(26-23(30)16-5-2-1-3-6-16)11-15-9-10-20-21(12-15)35-14-34-20/h1-13,29H,14H2,(H,26,30)(H,27,31)/b18-11?,25-13+
InChIKeySNOZQNMHMSANEV-CHNIKDJMSA-N
MW474.43 g/mol
LogP2.95
Rot. Bonds7

About N-[1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-[(2-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide

N-[1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-[(2-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 135601224) has the molecular formula C24H18N4O7 and a molecular weight of 474.43 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-[(2-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-[(2-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID135601224
Molecular FormulaC24H18N4O7
Molecular Weight474.43 g/mol
Exact Mass474.12
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-[(2-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(N/N=C/c1cccc([N+](=O)[O-])c1O)C(=Cc1ccc2c(c1)OCO2)NC(=O)c1ccccc1
InChIInChI=1S/C24H18N4O7/c29-22-17(7-4-8-19(22)28(32)33)13-25-27-24(31)18(26-23(30)16-5-2-1-3-6-16)11-15-9-10-20-21(12-15)35-14-34-20/h1-13,29H,14H2,(H,26,30)(H,27,31)/b18-11?,25-13+
InChIKeySNOZQNMHMSANEV-CHNIKDJMSA-N
XLogP2.95
TPSA152.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.43
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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

N-[(E)-1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 43926689
N-[1-(1,3-benzodioxol-5-yl)-3-[2-[(5-chloro-2-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 5172675
4-[[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]-2-nitrophenolate
CID 7030641
N-[3-[(2E)-2-[(2-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 135822304
2-[[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]-4-nitrophenolate
CID 7029447
N-[(E)-1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 135648579
N-[1-(1,3-benzodioxol-5-yl)-3-[2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 3886737
N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[(2Z)-2-[(2-bromo-5-hydroxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 26953187
N-[1-(1,3-benzodioxol-5-yl)-3-[2-[3-(4-nitrophenyl)prop-2-enylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 3988666
N-[(E)-1-(1,3-benzodioxol-5-yl)-3-[(2Z)-2-[(5-bromo-3-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 136829461
N-[(E)-1-(1,3-benzodioxol-5-yl)-3-oxo-3-[(2E)-2-(pyridin-4-ylmethylidene)hydrazinyl]prop-1-en-2-yl]benzamide
CID 43926686
[3-[(E)-[[(Z)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 6322264

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-[(2-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-[(2-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide (CID 135601224) is N-[1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-[(2-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-[(2-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-[(2-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide is O=C(N/N=C/c1cccc([N+](=O)[O-])c1O)C(=Cc1ccc2c(c1)OCO2)NC(=O)c1ccccc1.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-[(2-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is SNOZQNMHMSANEV-CHNIKDJMSA-N. The full InChI is InChI=1S/C24H18N4O7/c29-22-17(7-4-8-19(22)28(32)33)13-25-27-24(31)18(26-23(30)16-5-2-1-3-6-16)11-15-9-10-20-21(12-15)35-14-34-20/h1-13,29H,14H2,(H,26,30)(H,27,31)/b18-11?,25-13+.
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-[(2-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide?
N-[1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-[(2-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 474.43 g/mol, XLogP of 2.95, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-[(2-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 135601224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).