N-[(E)-3-[(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

C26H25N3O5 — CID 135910003

IUPACN-[(E)-3-[(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCCOc1cc(/C=N\NC(=O)/C(=C\c2ccc(OC)cc2)NC(=O)c2ccccc2)ccc1O
InChIInChI=1S/C26H25N3O5/c1-3-34-24-16-19(11-14-23(24)30)17-27-29-26(32)22(15-18-9-12-21(33-2)13-10-18)28-25(31)20-7-5-4-6-8-20/h4-17,30H,3H2,1-2H3,(H,28,31)(H,29,32)/b22-15+,27-17-
InChIKeyXBBCQSJZNJDZHU-XWIKOFCXSA-N
MW459.50 g/mol
LogP3.72
Rot. Bonds9

About N-[(E)-3-[(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-3-[(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 135910003) has the molecular formula C26H25N3O5 and a molecular weight of 459.50 g/mol. Its IUPAC name is N-[(E)-3-[(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-3-[(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID135910003
Molecular FormulaC26H25N3O5
Molecular Weight459.50 g/mol
Exact Mass459.18
IUPAC NameN-[(E)-3-[(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCCOc1cc(/C=N\NC(=O)/C(=C\c2ccc(OC)cc2)NC(=O)c2ccccc2)ccc1O
InChIInChI=1S/C26H25N3O5/c1-3-34-24-16-19(11-14-23(24)30)17-27-29-26(32)22(15-18-9-12-21(33-2)13-10-18)28-25(31)20-7-5-4-6-8-20/h4-17,30H,3H2,1-2H3,(H,28,31)(H,29,32)/b22-15+,27-17-
InChIKeyXBBCQSJZNJDZHU-XWIKOFCXSA-N
XLogP3.72
TPSA109.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-1-(2,4-dimethoxyphenyl)-3-[2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 137206887
N-[3-[2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2857122
N-[(Z)-3-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 135852210
N-[(Z)-3-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-(4-propoxyphenyl)prop-1-en-2-yl]benzamide
CID 129437546
N-[3-[2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-1-naphthalen-2-yl-3-oxoprop-1-en-2-yl]benzamide
CID 146048392
N-[(E)-3-[2-(anthracen-9-ylmethylidene)hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 129439037
N-[(E)-3-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 46496700
N-[(E)-3-[(2Z)-2-[(4-acetamidophenyl)methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 92847415
N-[(Z)-3-[(2E)-2-[(3-bromo-4,5-diethoxyphenyl)methylidene]hydrazinyl]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 45037689
N-[(E)-1-[4-(dimethylamino)phenyl]-3-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 129441365
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-[(2,5-dimethoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 2856218

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-3-[(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 135910003) is N-[(E)-3-[(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-3-[(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-3-[(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is CCOc1cc(/C=N\NC(=O)/C(=C\c2ccc(OC)cc2)NC(=O)c2ccccc2)ccc1O.
What is the InChIKey of N-[(E)-3-[(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is XBBCQSJZNJDZHU-XWIKOFCXSA-N. The full InChI is InChI=1S/C26H25N3O5/c1-3-34-24-16-19(11-14-23(24)30)17-27-29-26(32)22(15-18-9-12-21(33-2)13-10-18)28-25(31)20-7-5-4-6-8-20/h4-17,30H,3H2,1-2H3,(H,28,31)(H,29,32)/b22-15+,27-17-.
What are the key properties of N-[(E)-3-[(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(E)-3-[(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 459.50 g/mol, XLogP of 3.72, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-[(2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 135910003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).