N-[(Z)-3-[(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxo-1-(4-propoxyphenyl)prop-1-en-2-yl]benzamide

C26H24N4O6 — CID 135419833

IUPACN-[(Z)-3-[(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxo-1-(4-propoxyphenyl)prop-1-en-2-yl]benzamide
SMILESCCCOc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)N/N=C/c2ccc(O)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C26H24N4O6/c1-2-14-36-21-11-8-18(9-12-21)15-22(28-25(32)20-6-4-3-5-7-20)26(33)29-27-17-19-10-13-24(31)23(16-19)30(34)35/h3-13,15-17,31H,2,14H2,1H3,(H,28,32)(H,29,33)/b22-15-,27-17+
InChIKeyHTRHALFBBMCHQT-XFVPJXQESA-N
MW488.50 g/mol
LogP4.01
Rot. Bonds10

About N-[(Z)-3-[(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxo-1-(4-propoxyphenyl)prop-1-en-2-yl]benzamide

N-[(Z)-3-[(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxo-1-(4-propoxyphenyl)prop-1-en-2-yl]benzamide (PubChem CID 135419833) has the molecular formula C26H24N4O6 and a molecular weight of 488.50 g/mol. Its IUPAC name is N-[(Z)-3-[(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxo-1-(4-propoxyphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-[(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxo-1-(4-propoxyphenyl)prop-1-en-2-yl]benzamide
PubChem CID135419833
Molecular FormulaC26H24N4O6
Molecular Weight488.50 g/mol
Exact Mass488.17
IUPAC NameN-[(Z)-3-[(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxo-1-(4-propoxyphenyl)prop-1-en-2-yl]benzamide
SMILESCCCOc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)N/N=C/c2ccc(O)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C26H24N4O6/c1-2-14-36-21-11-8-18(9-12-21)15-22(28-25(32)20-6-4-3-5-7-20)26(33)29-27-17-19-10-13-24(31)23(16-19)30(34)35/h3-13,15-17,31H,2,14H2,1H3,(H,28,32)(H,29,33)/b22-15-,27-17+
InChIKeyHTRHALFBBMCHQT-XFVPJXQESA-N
XLogP4.01
TPSA143.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.50
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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-[1-[4-(dimethylamino)phenyl]-3-[2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 5136449
N-[(Z)-3-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-(4-propoxyphenyl)prop-1-en-2-yl]benzamide
CID 129437546
N-[(Z)-3-[(2Z)-2-[(3-iodophenyl)methylidene]hydrazinyl]-3-oxo-1-(4-propoxyphenyl)prop-1-en-2-yl]benzamide
CID 6322113
N-[(E)-3-[(2Z)-2-[(4-chloro-3-nitrophenyl)methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 92847413
N-[(E)-3-[(2Z)-2-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 136897276
N-[3-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 3093233
N-[(E)-3-[(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 135910003
N-[3-[2-[(4-bromo-3-nitrophenyl)methylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 5205569
4-ethoxy-N-[(4-hydroxy-3-nitrophenyl)methylideneamino]benzamide
CID 136700737
N-[(E)-3-[(2Z)-2-[(4,5-dihydroxy-2-nitrophenyl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 136892753
N-[(Z)-3-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 26368034
N-[(E)-1-[4-(dimethylamino)phenyl]-3-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 129441365

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxo-1-(4-propoxyphenyl)prop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-[(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxo-1-(4-propoxyphenyl)prop-1-en-2-yl]benzamide (CID 135419833) is N-[(Z)-3-[(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxo-1-(4-propoxyphenyl)prop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-[(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxo-1-(4-propoxyphenyl)prop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-[(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxo-1-(4-propoxyphenyl)prop-1-en-2-yl]benzamide is CCCOc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)N/N=C/c2ccc(O)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[(Z)-3-[(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxo-1-(4-propoxyphenyl)prop-1-en-2-yl]benzamide?
The InChIKey is HTRHALFBBMCHQT-XFVPJXQESA-N. The full InChI is InChI=1S/C26H24N4O6/c1-2-14-36-21-11-8-18(9-12-21)15-22(28-25(32)20-6-4-3-5-7-20)26(33)29-27-17-19-10-13-24(31)23(16-19)30(34)35/h3-13,15-17,31H,2,14H2,1H3,(H,28,32)(H,29,33)/b22-15-,27-17+.
What are the key properties of N-[(Z)-3-[(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxo-1-(4-propoxyphenyl)prop-1-en-2-yl]benzamide?
N-[(Z)-3-[(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxo-1-(4-propoxyphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 488.50 g/mol, XLogP of 4.01, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[(2E)-2-[(4-hydroxy-3-nitrophenyl)methylidene]hydrazinyl]-3-oxo-1-(4-propoxyphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 135419833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).