N-[1-(1,3-benzodioxol-5-yl)-3-[2-[3-(4-nitrophenyl)prop-2-enylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide

C26H20N4O6 — CID 3988666

IUPACN-[1-(1,3-benzodioxol-5-yl)-3-[2-[3-(4-nitrophenyl)prop-2-enylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(NN=CC=Cc1ccc([N+](=O)[O-])cc1)C(=Cc1ccc2c(c1)OCO2)NC(=O)c1ccccc1
InChIInChI=1S/C26H20N4O6/c31-25(20-6-2-1-3-7-20)28-22(15-19-10-13-23-24(16-19)36-17-35-23)26(32)29-27-14-4-5-18-8-11-21(12-9-18)30(33)34/h1-16H,17H2,(H,28,31)(H,29,32)
InChIKeyPAQMUEGKLJUSJK-UHFFFAOYSA-N
MW484.47 g/mol
LogP3.91
Rot. Bonds8

About N-[1-(1,3-benzodioxol-5-yl)-3-[2-[3-(4-nitrophenyl)prop-2-enylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide

N-[1-(1,3-benzodioxol-5-yl)-3-[2-[3-(4-nitrophenyl)prop-2-enylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 3988666) has the molecular formula C26H20N4O6 and a molecular weight of 484.47 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)-3-[2-[3-(4-nitrophenyl)prop-2-enylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)-3-[2-[3-(4-nitrophenyl)prop-2-enylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID3988666
Molecular FormulaC26H20N4O6
Molecular Weight484.47 g/mol
Exact Mass484.14
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)-3-[2-[3-(4-nitrophenyl)prop-2-enylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(NN=CC=Cc1ccc([N+](=O)[O-])cc1)C(=Cc1ccc2c(c1)OCO2)NC(=O)c1ccccc1
InChIInChI=1S/C26H20N4O6/c31-25(20-6-2-1-3-7-20)28-22(15-19-10-13-23-24(16-19)36-17-35-23)26(32)29-27-14-4-5-18-8-11-21(12-9-18)30(33)34/h1-16H,17H2,(H,28,31)(H,29,32)
InChIKeyPAQMUEGKLJUSJK-UHFFFAOYSA-N
XLogP3.91
TPSA132.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.47
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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

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-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 43926689
N-[3-(1,3-benzodioxol-5-yl)prop-2-enylideneamino]-4-nitrobenzamide
CID 3117392
[3-[(E)-[[(Z)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 6322264
4-[[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]-2-nitrophenolate
CID 7030641
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
[4-[(Z)-[[(Z)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
CID 6322333
N-[3-[2-[3-(4-nitrophenyl)prop-2-enylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 4031329
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
N-[(E)-1-(1,3-benzodioxol-5-yl)-3-[2-[(Z)-2-methyl-3-phenylprop-2-enylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 129437597
N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[2-[(Z)-2-methyl-3-phenylprop-2-enylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 129437596
N-[(E)-1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-[(E)-2-methyl-3-phenylprop-2-enylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 5337499

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)-3-[2-[3-(4-nitrophenyl)prop-2-enylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of 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) is N-[1-(1,3-benzodioxol-5-yl)-3-[2-[3-(4-nitrophenyl)prop-2-enylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)-3-[2-[3-(4-nitrophenyl)prop-2-enylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)-3-[2-[3-(4-nitrophenyl)prop-2-enylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide is O=C(NN=CC=Cc1ccc([N+](=O)[O-])cc1)C(=Cc1ccc2c(c1)OCO2)NC(=O)c1ccccc1.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)-3-[2-[3-(4-nitrophenyl)prop-2-enylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is PAQMUEGKLJUSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O6/c31-25(20-6-2-1-3-7-20)28-22(15-19-10-13-23-24(16-19)36-17-35-23)26(32)29-27-14-4-5-18-8-11-21(12-9-18)30(33)34/h1-16H,17H2,(H,28,31)(H,29,32).
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)-3-[2-[3-(4-nitrophenyl)prop-2-enylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide?
N-[1-(1,3-benzodioxol-5-yl)-3-[2-[3-(4-nitrophenyl)prop-2-enylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 484.47 g/mol, XLogP of 3.91, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-yl)-3-[2-[3-(4-nitrophenyl)prop-2-enylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 3988666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).