N-[(2S)-1-[(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3,5-dinitrobenzamide

C25H23N5O9 — CID 136738010

IUPACN-[(2S)-1-[(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3,5-dinitrobenzamide
SMILESCCOc1cc(/C=N\NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)ccc1O
InChIInChI=1S/C25H23N5O9/c1-2-39-23-10-16(5-8-22(23)32)14-26-28-25(34)21(9-15-3-6-20(31)7-4-15)27-24(33)17-11-18(29(35)36)13-19(12-17)30(37)38/h3-8,10-14,21,31-32H,2,9H2,1H3,(H,27,33)(H,28,34)/b26-14-/t21-/m0/s1
InChIKeyVCZXETSKJBMDDV-IDEIYSCTSA-N
MW537.49 g/mol
LogP2.80
Rot. Bonds11

About N-[(2S)-1-[(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3,5-dinitrobenzamide

N-[(2S)-1-[(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3,5-dinitrobenzamide (PubChem CID 136738010) has the molecular formula C25H23N5O9 and a molecular weight of 537.49 g/mol. Its IUPAC name is N-[(2S)-1-[(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3,5-dinitrobenzamide
PubChem CID136738010
Molecular FormulaC25H23N5O9
Molecular Weight537.49 g/mol
Exact Mass537.15
IUPAC NameN-[(2S)-1-[(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3,5-dinitrobenzamide
SMILESCCOc1cc(/C=N\NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)ccc1O
InChIInChI=1S/C25H23N5O9/c1-2-39-23-10-16(5-8-22(23)32)14-26-28-25(34)21(9-15-3-6-20(31)7-4-15)27-24(33)17-11-18(29(35)36)13-19(12-17)30(37)38/h3-8,10-14,21,31-32H,2,9H2,1H3,(H,27,33)(H,28,34)/b26-14-/t21-/m0/s1
InChIKeyVCZXETSKJBMDDV-IDEIYSCTSA-N
XLogP2.80
TPSA206.53 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.49
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(2S)-1-[(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3,5-dinitrobenzamide 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

N-[(2R)-3-(4-hydroxyphenyl)-1-oxo-1-[(2Z)-2-[(4-propoxyphenyl)methylidene]hydrazinyl]propan-2-yl]-3,5-dinitrobenzamide
CID 98046625
N-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-hydroxy-5-nitrobenzamide
CID 3367862
2-chloro-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-nitrobenzamide
CID 135900983
(2R)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-2-(2-nitrophenoxy)propanamide
CID 136766871
N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4-ethylbenzamide
CID 135673769
3,4-diethoxy-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide
CID 137068274
tert-butyl N-[(2S)-1-[[(2S)-1-[(2Z)-2-[[4-(cyanomethoxy)-3-ethoxyphenyl]methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 126011610
N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]-3-nitrobenzamide
CID 9016103
N-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126329395
N-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]pyridine-4-carboxamide
CID 139070788
N-[(E)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-4-nitrobenzamide
CID 110506601
4-chloro-N-[1-[2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]benzamide
CID 5109361

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3,5-dinitrobenzamide?
The IUPAC name of N-[(2S)-1-[(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3,5-dinitrobenzamide (CID 136738010) is N-[(2S)-1-[(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3,5-dinitrobenzamide.
What is the SMILES notation for N-[(2S)-1-[(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3,5-dinitrobenzamide?
The canonical SMILES for N-[(2S)-1-[(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3,5-dinitrobenzamide is CCOc1cc(/C=N\NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)ccc1O.
What is the InChIKey of N-[(2S)-1-[(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3,5-dinitrobenzamide?
The InChIKey is VCZXETSKJBMDDV-IDEIYSCTSA-N. The full InChI is InChI=1S/C25H23N5O9/c1-2-39-23-10-16(5-8-22(23)32)14-26-28-25(34)21(9-15-3-6-20(31)7-4-15)27-24(33)17-11-18(29(35)36)13-19(12-17)30(37)38/h3-8,10-14,21,31-32H,2,9H2,1H3,(H,27,33)(H,28,34)/b26-14-/t21-/m0/s1.
What are the key properties of N-[(2S)-1-[(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3,5-dinitrobenzamide?
N-[(2S)-1-[(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3,5-dinitrobenzamide has a molecular weight of 537.49 g/mol, XLogP of 2.80, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3,5-dinitrobenzamide is sourced from PubChem (CID 136738010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).