3,4,5-trihydroxy-N-[(3-phenylmethoxyphenyl)methylideneamino]benzamide

C21H18N2O5 — CID 1028250

IUPAC3,4,5-trihydroxy-N-[(3-phenylmethoxyphenyl)methylideneamino]benzamide
SMILESO=C(NN=Cc1cccc(OCc2ccccc2)c1)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C21H18N2O5/c24-18-10-16(11-19(25)20(18)26)21(27)23-22-12-15-7-4-8-17(9-15)28-13-14-5-2-1-3-6-14/h1-12,24-26H,13H2,(H,23,27)
InChIKeyFDXVECHDYOYVRS-UHFFFAOYSA-N
MW378.38 g/mol
LogP3.15
Rot. Bonds6

About 3,4,5-trihydroxy-N-[(3-phenylmethoxyphenyl)methylideneamino]benzamide

3,4,5-trihydroxy-N-[(3-phenylmethoxyphenyl)methylideneamino]benzamide (PubChem CID 1028250) has the molecular formula C21H18N2O5 and a molecular weight of 378.38 g/mol. Its IUPAC name is 3,4,5-trihydroxy-N-[(3-phenylmethoxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name3,4,5-trihydroxy-N-[(3-phenylmethoxyphenyl)methylideneamino]benzamide
PubChem CID1028250
Molecular FormulaC21H18N2O5
Molecular Weight378.38 g/mol
Exact Mass378.12
IUPAC Name3,4,5-trihydroxy-N-[(3-phenylmethoxyphenyl)methylideneamino]benzamide
SMILESO=C(NN=Cc1cccc(OCc2ccccc2)c1)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C21H18N2O5/c24-18-10-16(11-19(25)20(18)26)21(27)23-22-12-15-7-4-8-17(9-15)28-13-14-5-2-1-3-6-14/h1-12,24-26H,13H2,(H,23,27)
InChIKeyFDXVECHDYOYVRS-UHFFFAOYSA-N
XLogP3.15
TPSA111.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 53.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]benzamide
CID 6900167
N-[(E)-[3-[(3-cyanophenyl)methoxy]phenyl]methylideneamino]-3,4,5-trihydroxybenzamide
CID 127052117
4-fluoro-N-[(3-phenylmethoxyphenyl)methylideneamino]benzamide
CID 679117
3-chloro-N-[(3-phenylmethoxyphenyl)methylideneamino]benzamide
CID 5211161
N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]pyridine-3-carboxamide
CID 6893810
4-acetamido-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]benzamide
CID 6134944
N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]-N'-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]butanediamide
CID 98079441
2-phenyl-N-[(3-phenylmethoxyphenyl)methylideneamino]acetamide
CID 932175
N-[(3-phenylmethoxyphenyl)methylideneamino]pyridine-2-carboxamide
CID 950938
4-[(4-chlorophenyl)methoxy]-N-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 3585979
2,4-dichloro-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]benzamide
CID 6107942
4-(benzenesulfonamido)-N-[(Z)-(3-phenylmethoxyphenyl)methylideneamino]benzamide
CID 6289615

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-N-[(3-phenylmethoxyphenyl)methylideneamino]benzamide?
The IUPAC name of 3,4,5-trihydroxy-N-[(3-phenylmethoxyphenyl)methylideneamino]benzamide (CID 1028250) is 3,4,5-trihydroxy-N-[(3-phenylmethoxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for 3,4,5-trihydroxy-N-[(3-phenylmethoxyphenyl)methylideneamino]benzamide?
The canonical SMILES for 3,4,5-trihydroxy-N-[(3-phenylmethoxyphenyl)methylideneamino]benzamide is O=C(NN=Cc1cccc(OCc2ccccc2)c1)c1cc(O)c(O)c(O)c1.
What is the InChIKey of 3,4,5-trihydroxy-N-[(3-phenylmethoxyphenyl)methylideneamino]benzamide?
The InChIKey is FDXVECHDYOYVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O5/c24-18-10-16(11-19(25)20(18)26)21(27)23-22-12-15-7-4-8-17(9-15)28-13-14-5-2-1-3-6-14/h1-12,24-26H,13H2,(H,23,27).
What are the key properties of 3,4,5-trihydroxy-N-[(3-phenylmethoxyphenyl)methylideneamino]benzamide?
3,4,5-trihydroxy-N-[(3-phenylmethoxyphenyl)methylideneamino]benzamide has a molecular weight of 378.38 g/mol, XLogP of 3.15, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trihydroxy-N-[(3-phenylmethoxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 1028250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).