3,5-dibromo-N-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-hydroxybenzamide

C22H17Br3N2O4 — CID 3448520

IUPAC3,5-dibromo-N-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-hydroxybenzamide
SMILESCOc1cc(C=NNC(=O)c2cc(Br)c(O)c(Br)c2)c(Br)cc1OCc1ccccc1
InChIInChI=1S/C22H17Br3N2O4/c1-30-19-9-15(16(23)10-20(19)31-12-13-5-3-2-4-6-13)11-26-27-22(29)14-7-17(24)21(28)18(25)8-14/h2-11,28H,12H2,1H3,(H,27,29)
InChIKeyALECOMSUMYPCKI-UHFFFAOYSA-N
MW613.10 g/mol
LogP6.03
Rot. Bonds7

About 3,5-dibromo-N-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-hydroxybenzamide

3,5-dibromo-N-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-hydroxybenzamide (PubChem CID 3448520) has the molecular formula C22H17Br3N2O4 and a molecular weight of 613.10 g/mol. Its IUPAC name is 3,5-dibromo-N-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-hydroxybenzamide.

Molecular Properties

Compound Name3,5-dibromo-N-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-hydroxybenzamide
PubChem CID3448520
Molecular FormulaC22H17Br3N2O4
Molecular Weight613.10 g/mol
Exact Mass609.87
IUPAC Name3,5-dibromo-N-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-hydroxybenzamide
SMILESCOc1cc(C=NNC(=O)c2cc(Br)c(O)c(Br)c2)c(Br)cc1OCc1ccccc1
InChIInChI=1S/C22H17Br3N2O4/c1-30-19-9-15(16(23)10-20(19)31-12-13-5-3-2-4-6-13)11-26-27-22(29)14-7-17(24)21(28)18(25)8-14/h2-11,28H,12H2,1H3,(H,27,29)
InChIKeyALECOMSUMYPCKI-UHFFFAOYSA-N
XLogP6.03
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.10
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2-bromo-4,5-dimethoxyphenyl)methylideneamino]benzamide
CID 1001834
N-[(E)-[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]benzamide
CID 126085583
N-[[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 3667071
N-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylacetamide
CID 3558422
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3,4,5-tris(phenylmethoxy)benzamide
CID 136899957
3-[(2Z)-2-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 19580133
3,4-dimethoxy-N-[(2-phenylmethoxyphenyl)methylideneamino]benzamide
CID 4923315
N-[(Z)-[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-hydroxy-2,2-diphenylacetamide
CID 6156626
[(E)-(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]urea
CID 19617599
N-[(Z)-[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-hydroxy-2,2-diphenylacetamide
CID 6164929
N-[(E)-(2-chloro-4,5-dimethoxyphenyl)methylideneamino]-4-phenylmethoxybenzamide
CID 54784589
N-[(Z)-[2-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 126378322

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-N-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-hydroxybenzamide?
The IUPAC name of 3,5-dibromo-N-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-hydroxybenzamide (CID 3448520) is 3,5-dibromo-N-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-hydroxybenzamide.
What is the SMILES notation for 3,5-dibromo-N-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-hydroxybenzamide?
The canonical SMILES for 3,5-dibromo-N-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-hydroxybenzamide is COc1cc(C=NNC(=O)c2cc(Br)c(O)c(Br)c2)c(Br)cc1OCc1ccccc1.
What is the InChIKey of 3,5-dibromo-N-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-hydroxybenzamide?
The InChIKey is ALECOMSUMYPCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Br3N2O4/c1-30-19-9-15(16(23)10-20(19)31-12-13-5-3-2-4-6-13)11-26-27-22(29)14-7-17(24)21(28)18(25)8-14/h2-11,28H,12H2,1H3,(H,27,29).
What are the key properties of 3,5-dibromo-N-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-hydroxybenzamide?
3,5-dibromo-N-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-hydroxybenzamide has a molecular weight of 613.10 g/mol, XLogP of 6.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-N-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-hydroxybenzamide is sourced from PubChem (CID 3448520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).