N-[(2Z,4E)-1-[(2E)-2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-4-methyl-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide

C27H25N3O3 — CID 135833946

IUPACN-[(2Z,4E)-1-[(2E)-2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-4-methyl-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide
SMILESCC(/C=C(\NC(=O)c1ccccc1)C(=O)N/N=C(\C)c1ccc(O)cc1)=C\c1ccccc1
InChIInChI=1S/C27H25N3O3/c1-19(17-21-9-5-3-6-10-21)18-25(28-26(32)23-11-7-4-8-12-23)27(33)30-29-20(2)22-13-15-24(31)16-14-22/h3-18,31H,1-2H3,(H,28,32)(H,30,33)/b19-17+,25-18-,29-20+
InChIKeyNRCONHIAHYHNKB-FBOYWDSYSA-N
MW439.52 g/mol
LogP4.65
Rot. Bonds7

About N-[(2Z,4E)-1-[(2E)-2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-4-methyl-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide

N-[(2Z,4E)-1-[(2E)-2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-4-methyl-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide (PubChem CID 135833946) has the molecular formula C27H25N3O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is N-[(2Z,4E)-1-[(2E)-2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-4-methyl-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide.

Molecular Properties

Compound NameN-[(2Z,4E)-1-[(2E)-2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-4-methyl-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide
PubChem CID135833946
Molecular FormulaC27H25N3O3
Molecular Weight439.52 g/mol
Exact Mass439.19
IUPAC NameN-[(2Z,4E)-1-[(2E)-2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-4-methyl-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide
SMILESCC(/C=C(\NC(=O)c1ccccc1)C(=O)N/N=C(\C)c1ccc(O)cc1)=C\c1ccccc1
InChIInChI=1S/C27H25N3O3/c1-19(17-21-9-5-3-6-10-21)18-25(28-26(32)23-11-7-4-8-12-23)27(33)30-29-20(2)22-13-15-24(31)16-14-22/h3-18,31H,1-2H3,(H,28,32)(H,30,33)/b19-17+,25-18-,29-20+
InChIKeyNRCONHIAHYHNKB-FBOYWDSYSA-N
XLogP4.65
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Related Compounds

N-[1-[(2E)-2-[1-(2-hydroxyphenyl)ethylidene]hydrazinyl]-4-methyl-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide
CID 135752209
N-[(Z)-1-(4-chlorophenyl)-3-[(2E)-2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 135459475
N-[(E)-3-[2-[1-(3-bromophenyl)ethylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 129440332
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-[1-(4-methoxyphenyl)-3-oxo-3-[2-(4-phenylbut-3-en-2-ylidene)hydrazinyl]prop-1-en-2-yl]benzamide
CID 3360376
N-[(E)-3-[(2E)-2-[(4-acetamidophenyl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 53305033
N-[1-[2-[1-(3-bromophenyl)ethylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide
CID 3093072
N-[(Z)-1-(4-hydroxyphenyl)ethylideneamino]-4-methylbenzamide
CID 136661545
N-[(Z)-1-(4-phenoxyphenyl)ethylideneamino]benzamide
CID 5418111
N-[(Z)-1-(4-fluorophenyl)-3-oxo-3-[2-(1-thiophen-2-ylethylidene)hydrazinyl]prop-1-en-2-yl]benzamide
CID 129441270
N-[(2E)-4-methyl-1-[(2Z)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide
CID 7000627

Frequently Asked Questions

What is the IUPAC name of N-[(2Z,4E)-1-[(2E)-2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-4-methyl-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide?
The IUPAC name of N-[(2Z,4E)-1-[(2E)-2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-4-methyl-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide (CID 135833946) is N-[(2Z,4E)-1-[(2E)-2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-4-methyl-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide.
What is the SMILES notation for N-[(2Z,4E)-1-[(2E)-2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-4-methyl-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide?
The canonical SMILES for N-[(2Z,4E)-1-[(2E)-2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-4-methyl-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide is CC(/C=C(\NC(=O)c1ccccc1)C(=O)N/N=C(\C)c1ccc(O)cc1)=C\c1ccccc1.
What is the InChIKey of N-[(2Z,4E)-1-[(2E)-2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-4-methyl-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide?
The InChIKey is NRCONHIAHYHNKB-FBOYWDSYSA-N. The full InChI is InChI=1S/C27H25N3O3/c1-19(17-21-9-5-3-6-10-21)18-25(28-26(32)23-11-7-4-8-12-23)27(33)30-29-20(2)22-13-15-24(31)16-14-22/h3-18,31H,1-2H3,(H,28,32)(H,30,33)/b19-17+,25-18-,29-20+.
What are the key properties of N-[(2Z,4E)-1-[(2E)-2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-4-methyl-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide?
N-[(2Z,4E)-1-[(2E)-2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-4-methyl-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide has a molecular weight of 439.52 g/mol, XLogP of 4.65, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2Z,4E)-1-[(2E)-2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-4-methyl-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide is sourced from PubChem (CID 135833946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).