N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(4-methoxy-3-methylphenoxy)benzamide

C22H18Br2N2O4 — CID 136621265

IUPACN-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(4-methoxy-3-methylphenoxy)benzamide
SMILESCOc1ccc(Oc2cccc(C(=O)NN=Cc3cc(Br)c(O)c(Br)c3)c2)cc1C
InChIInChI=1S/C22H18Br2N2O4/c1-13-8-17(6-7-20(13)29-2)30-16-5-3-4-15(11-16)22(28)26-25-12-14-9-18(23)21(27)19(24)10-14/h3-12,27H,1-2H3,(H,26,28)
InChIKeyXWZCNSUVESHSHD-UHFFFAOYSA-N
MW534.20 g/mol
LogP5.79
Rot. Bonds6

About N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(4-methoxy-3-methylphenoxy)benzamide

N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(4-methoxy-3-methylphenoxy)benzamide (PubChem CID 136621265) has the molecular formula C22H18Br2N2O4 and a molecular weight of 534.20 g/mol. Its IUPAC name is N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(4-methoxy-3-methylphenoxy)benzamide.

Molecular Properties

Compound NameN-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(4-methoxy-3-methylphenoxy)benzamide
PubChem CID136621265
Molecular FormulaC22H18Br2N2O4
Molecular Weight534.20 g/mol
Exact Mass531.96
IUPAC NameN-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(4-methoxy-3-methylphenoxy)benzamide
SMILESCOc1ccc(Oc2cccc(C(=O)NN=Cc3cc(Br)c(O)c(Br)c3)c2)cc1C
InChIInChI=1S/C22H18Br2N2O4/c1-13-8-17(6-7-20(13)29-2)30-16-5-3-4-15(11-16)22(28)26-25-12-14-9-18(23)21(27)19(24)10-14/h3-12,27H,1-2H3,(H,26,28)
InChIKeyXWZCNSUVESHSHD-UHFFFAOYSA-N
XLogP5.79
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.20
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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

N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-[3-(methanesulfonamido)phenoxy]benzamide
CID 135923632
N-[(E)-(3-bromo-4-hydroxy-5-methylphenyl)methylideneamino]-3-(4-methyl-3-propoxyphenoxy)benzamide
CID 145487303
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-fluorobenzamide
CID 135504491
N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-4-phenoxybenzamide
CID 136593098
3-acetamido-N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide
CID 4309293
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-methoxybenzamide
CID 136919937
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]pyridine-3-carboxamide
CID 136777408
N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]pyridine-3-carboxamide
CID 1124780
N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-3-methoxybenzamide
CID 6026549
N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-methoxybenzamide
CID 137172581
3-acetamido-N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]benzamide
CID 3877269
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-ethoxy-3-methoxybenzamide
CID 137068504

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(4-methoxy-3-methylphenoxy)benzamide?
The IUPAC name of N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(4-methoxy-3-methylphenoxy)benzamide (CID 136621265) is N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(4-methoxy-3-methylphenoxy)benzamide.
What is the SMILES notation for N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(4-methoxy-3-methylphenoxy)benzamide?
The canonical SMILES for N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(4-methoxy-3-methylphenoxy)benzamide is COc1ccc(Oc2cccc(C(=O)NN=Cc3cc(Br)c(O)c(Br)c3)c2)cc1C.
What is the InChIKey of N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(4-methoxy-3-methylphenoxy)benzamide?
The InChIKey is XWZCNSUVESHSHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Br2N2O4/c1-13-8-17(6-7-20(13)29-2)30-16-5-3-4-15(11-16)22(28)26-25-12-14-9-18(23)21(27)19(24)10-14/h3-12,27H,1-2H3,(H,26,28).
What are the key properties of N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(4-methoxy-3-methylphenoxy)benzamide?
N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(4-methoxy-3-methylphenoxy)benzamide has a molecular weight of 534.20 g/mol, XLogP of 5.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(4-methoxy-3-methylphenoxy)benzamide is sourced from PubChem (CID 136621265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).