[2-[[[2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate

C30H21N5O8 — CID 3647366

IUPAC[2-[[[2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
SMILESO=C(NN=Cc1ccccc1OC(=O)c1ccc([N+](=O)[O-])cc1)C(=Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1
InChIInChI=1S/C30H21N5O8/c36-28(21-6-2-1-3-7-21)32-26(18-20-10-14-24(15-11-20)34(39)40)29(37)33-31-19-23-8-4-5-9-27(23)43-30(38)22-12-16-25(17-13-22)35(41)42/h1-19H,(H,32,36)(H,33,37)
InChIKeyYMYWFKNSYNFIID-UHFFFAOYSA-N
MW579.53 g/mol
LogP4.64
Rot. Bonds10

About [2-[[[2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate

[2-[[[2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate (PubChem CID 3647366) has the molecular formula C30H21N5O8 and a molecular weight of 579.53 g/mol. Its IUPAC name is [2-[[[2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[2-[[[2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
PubChem CID3647366
Molecular FormulaC30H21N5O8
Molecular Weight579.53 g/mol
Exact Mass579.14
IUPAC Name[2-[[[2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
SMILESO=C(NN=Cc1ccccc1OC(=O)c1ccc([N+](=O)[O-])cc1)C(=Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1
InChIInChI=1S/C30H21N5O8/c36-28(21-6-2-1-3-7-21)32-26(18-20-10-14-24(15-11-20)34(39)40)29(37)33-31-19-23-8-4-5-9-27(23)43-30(38)22-12-16-25(17-13-22)35(41)42/h1-19H,(H,32,36)(H,33,37)
InChIKeyYMYWFKNSYNFIID-UHFFFAOYSA-N
XLogP4.64
TPSA183.14 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.53
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [2-[[[2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate 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-[[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 129439917
[4-[[[2-benzamido-3-[4-(diethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
CID 4531779
[2-[[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]hydrazinylidene]methyl]-4-bromophenyl] 4-nitrobenzoate
CID 129439336
[3-[(Z)-[[(Z)-2-benzamido-3-[4-(diethylamino)phenyl]prop-2-enoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 7074013
[4-[(Z)-[[(Z)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
CID 6322333
[3-[(E)-[[(Z)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 6322264
[2-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 1100671
N-[(Z)-3-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 137195520
N-[(E)-3-[2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 137207080
N-[(Z)-3-[2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 137207079
N-[3-[2-[(5-bromofuran-2-yl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2858424
N-[(Z)-3-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 26368034

Frequently Asked Questions

What is the IUPAC name of [2-[[[2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?
The IUPAC name of [2-[[[2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate (CID 3647366) is [2-[[[2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate.
What is the SMILES notation for [2-[[[2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?
The canonical SMILES for [2-[[[2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate is O=C(NN=Cc1ccccc1OC(=O)c1ccc([N+](=O)[O-])cc1)C(=Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1.
What is the InChIKey of [2-[[[2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?
The InChIKey is YMYWFKNSYNFIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21N5O8/c36-28(21-6-2-1-3-7-21)32-26(18-20-10-14-24(15-11-20)34(39)40)29(37)33-31-19-23-8-4-5-9-27(23)43-30(38)22-12-16-25(17-13-22)35(41)42/h1-19H,(H,32,36)(H,33,37).
What are the key properties of [2-[[[2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate?
[2-[[[2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate has a molecular weight of 579.53 g/mol, XLogP of 4.64, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[[2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate is sourced from PubChem (CID 3647366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).