N-[(2Z,4E)-1-[(2E)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide

C27H25N3O5 — CID 135852207

IUPACN-[(2Z,4E)-1-[(2E)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide
SMILESCOc1cc(/C=N/NC(=O)/C(=C/C=C/c2ccccc2)NC(=O)c2ccccc2)cc(OC)c1O
InChIInChI=1S/C27H25N3O5/c1-34-23-16-20(17-24(35-2)25(23)31)18-28-30-27(33)22(15-9-12-19-10-5-3-6-11-19)29-26(32)21-13-7-4-8-14-21/h3-18,31H,1-2H3,(H,29,32)(H,30,33)/b12-9+,22-15-,28-18+
InChIKeyZCQLIGYVFAHACI-LVQIGDTLSA-N
MW471.51 g/mol
LogP3.89
Rot. Bonds9

About N-[(2Z,4E)-1-[(2E)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide

N-[(2Z,4E)-1-[(2E)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide (PubChem CID 135852207) has the molecular formula C27H25N3O5 and a molecular weight of 471.51 g/mol. Its IUPAC name is N-[(2Z,4E)-1-[(2E)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide.

Molecular Properties

Compound NameN-[(2Z,4E)-1-[(2E)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide
PubChem CID135852207
Molecular FormulaC27H25N3O5
Molecular Weight471.51 g/mol
Exact Mass471.18
IUPAC NameN-[(2Z,4E)-1-[(2E)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide
SMILESCOc1cc(/C=N/NC(=O)/C(=C/C=C/c2ccccc2)NC(=O)c2ccccc2)cc(OC)c1O
InChIInChI=1S/C27H25N3O5/c1-34-23-16-20(17-24(35-2)25(23)31)18-28-30-27(33)22(15-9-12-19-10-5-3-6-11-19)29-26(32)21-13-7-4-8-14-21/h3-18,31H,1-2H3,(H,29,32)(H,30,33)/b12-9+,22-15-,28-18+
InChIKeyZCQLIGYVFAHACI-LVQIGDTLSA-N
XLogP3.89
TPSA109.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 53.89
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-[1-(2-benzylidenehydrazinyl)-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide
CID 2858617
N-[(2Z,4E)-1-[2-[(3,5-dibromo-2-hydroxy-4-methoxyphenyl)methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide
CID 137206929
N-[(2Z,4E)-1-[(2E)-2-[(3,5-dibromo-2-methoxyphenyl)methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide
CID 5342136
N-[1-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide
CID 2860711
N-[1-[(2E)-2-[(5-bromo-3-ethoxy-2-hydroxyphenyl)methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide
CID 135822072
N-[1-[2-[[4-(dipropylamino)phenyl]methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide
CID 3093073
N-[1-oxo-5-phenyl-1-[2-(thiophen-2-ylmethylidene)hydrazinyl]penta-2,4-dien-2-yl]benzamide
CID 2861022
N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-N'-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]oxamide
CID 135646994
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-benzylidenehydrazinyl)-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 3349526
N-[(E)-3-[2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 137231629
N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide
CID 136661481

Frequently Asked Questions

What is the IUPAC name of N-[(2Z,4E)-1-[(2E)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide?
The IUPAC name of N-[(2Z,4E)-1-[(2E)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide (CID 135852207) is N-[(2Z,4E)-1-[(2E)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide.
What is the SMILES notation for N-[(2Z,4E)-1-[(2E)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide?
The canonical SMILES for N-[(2Z,4E)-1-[(2E)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide is COc1cc(/C=N/NC(=O)/C(=C/C=C/c2ccccc2)NC(=O)c2ccccc2)cc(OC)c1O.
What is the InChIKey of N-[(2Z,4E)-1-[(2E)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide?
The InChIKey is ZCQLIGYVFAHACI-LVQIGDTLSA-N. The full InChI is InChI=1S/C27H25N3O5/c1-34-23-16-20(17-24(35-2)25(23)31)18-28-30-27(33)22(15-9-12-19-10-5-3-6-11-19)29-26(32)21-13-7-4-8-14-21/h3-18,31H,1-2H3,(H,29,32)(H,30,33)/b12-9+,22-15-,28-18+.
What are the key properties of N-[(2Z,4E)-1-[(2E)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide?
N-[(2Z,4E)-1-[(2E)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide has a molecular weight of 471.51 g/mol, XLogP of 3.89, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2Z,4E)-1-[(2E)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide is sourced from PubChem (CID 135852207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).