N-[(2R)-3-(4-hydroxyphenyl)-1-oxo-1-[(2Z)-2-[(4-propoxyphenyl)methylidene]hydrazinyl]propan-2-yl]-3,5-dinitrobenzamide

C26H25N5O8 — CID 98046625

IUPACN-[(2R)-3-(4-hydroxyphenyl)-1-oxo-1-[(2Z)-2-[(4-propoxyphenyl)methylidene]hydrazinyl]propan-2-yl]-3,5-dinitrobenzamide
SMILESCCCOc1ccc(/C=N\NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C26H25N5O8/c1-2-11-39-23-9-5-18(6-10-23)16-27-29-26(34)24(12-17-3-7-22(32)8-4-17)28-25(33)19-13-20(30(35)36)15-21(14-19)31(37)38/h3-10,13-16,24,32H,2,11-12H2,1H3,(H,28,33)(H,29,34)/b27-16-/t24-/m1/s1
InChIKeyFUKGFLVNIJMXIR-YMCFUUGVSA-N
MW535.51 g/mol
LogP3.49
Rot. Bonds12

About N-[(2R)-3-(4-hydroxyphenyl)-1-oxo-1-[(2Z)-2-[(4-propoxyphenyl)methylidene]hydrazinyl]propan-2-yl]-3,5-dinitrobenzamide

N-[(2R)-3-(4-hydroxyphenyl)-1-oxo-1-[(2Z)-2-[(4-propoxyphenyl)methylidene]hydrazinyl]propan-2-yl]-3,5-dinitrobenzamide (PubChem CID 98046625) has the molecular formula C26H25N5O8 and a molecular weight of 535.51 g/mol. Its IUPAC name is N-[(2R)-3-(4-hydroxyphenyl)-1-oxo-1-[(2Z)-2-[(4-propoxyphenyl)methylidene]hydrazinyl]propan-2-yl]-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[(2R)-3-(4-hydroxyphenyl)-1-oxo-1-[(2Z)-2-[(4-propoxyphenyl)methylidene]hydrazinyl]propan-2-yl]-3,5-dinitrobenzamide
PubChem CID98046625
Molecular FormulaC26H25N5O8
Molecular Weight535.51 g/mol
Exact Mass535.17
IUPAC NameN-[(2R)-3-(4-hydroxyphenyl)-1-oxo-1-[(2Z)-2-[(4-propoxyphenyl)methylidene]hydrazinyl]propan-2-yl]-3,5-dinitrobenzamide
SMILESCCCOc1ccc(/C=N\NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C26H25N5O8/c1-2-11-39-23-9-5-18(6-10-23)16-27-29-26(34)24(12-17-3-7-22(32)8-4-17)28-25(33)19-13-20(30(35)36)15-21(14-19)31(37)38/h3-10,13-16,24,32H,2,11-12H2,1H3,(H,28,33)(H,29,34)/b27-16-/t24-/m1/s1
InChIKeyFUKGFLVNIJMXIR-YMCFUUGVSA-N
XLogP3.49
TPSA186.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.51
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(4-hydroxyphenyl)-1-oxo-1-[(2Z)-2-[(4-propoxyphenyl)methylidene]hydrazinyl]propan-2-yl]-3,5-dinitrobenzamide?
The IUPAC name of N-[(2R)-3-(4-hydroxyphenyl)-1-oxo-1-[(2Z)-2-[(4-propoxyphenyl)methylidene]hydrazinyl]propan-2-yl]-3,5-dinitrobenzamide (CID 98046625) is N-[(2R)-3-(4-hydroxyphenyl)-1-oxo-1-[(2Z)-2-[(4-propoxyphenyl)methylidene]hydrazinyl]propan-2-yl]-3,5-dinitrobenzamide.
What is the SMILES notation for N-[(2R)-3-(4-hydroxyphenyl)-1-oxo-1-[(2Z)-2-[(4-propoxyphenyl)methylidene]hydrazinyl]propan-2-yl]-3,5-dinitrobenzamide?
The canonical SMILES for N-[(2R)-3-(4-hydroxyphenyl)-1-oxo-1-[(2Z)-2-[(4-propoxyphenyl)methylidene]hydrazinyl]propan-2-yl]-3,5-dinitrobenzamide is CCCOc1ccc(/C=N\NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[(2R)-3-(4-hydroxyphenyl)-1-oxo-1-[(2Z)-2-[(4-propoxyphenyl)methylidene]hydrazinyl]propan-2-yl]-3,5-dinitrobenzamide?
The InChIKey is FUKGFLVNIJMXIR-YMCFUUGVSA-N. The full InChI is InChI=1S/C26H25N5O8/c1-2-11-39-23-9-5-18(6-10-23)16-27-29-26(34)24(12-17-3-7-22(32)8-4-17)28-25(33)19-13-20(30(35)36)15-21(14-19)31(37)38/h3-10,13-16,24,32H,2,11-12H2,1H3,(H,28,33)(H,29,34)/b27-16-/t24-/m1/s1.
What are the key properties of N-[(2R)-3-(4-hydroxyphenyl)-1-oxo-1-[(2Z)-2-[(4-propoxyphenyl)methylidene]hydrazinyl]propan-2-yl]-3,5-dinitrobenzamide?
N-[(2R)-3-(4-hydroxyphenyl)-1-oxo-1-[(2Z)-2-[(4-propoxyphenyl)methylidene]hydrazinyl]propan-2-yl]-3,5-dinitrobenzamide has a molecular weight of 535.51 g/mol, XLogP of 3.49, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-(4-hydroxyphenyl)-1-oxo-1-[(2Z)-2-[(4-propoxyphenyl)methylidene]hydrazinyl]propan-2-yl]-3,5-dinitrobenzamide is sourced from PubChem (CID 98046625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).