N-[(E)-(3-bromo-4-hydroxy-5-methylphenyl)methylideneamino]-3-(4-methyl-3-propoxyphenoxy)benzamide

C25H25BrN2O4 — CID 145487303

IUPACN-[(E)-(3-bromo-4-hydroxy-5-methylphenyl)methylideneamino]-3-(4-methyl-3-propoxyphenoxy)benzamide
SMILESCCCOc1cc(Oc2cccc(C(=O)N/N=C/c3cc(C)c(O)c(Br)c3)c2)ccc1C
InChIInChI=1S/C25H25BrN2O4/c1-4-10-31-23-14-21(9-8-16(23)2)32-20-7-5-6-19(13-20)25(30)28-27-15-18-11-17(3)24(29)22(26)12-18/h5-9,11-15,29H,4,10H2,1-3H3,(H,28,30)/b27-15+
InChIKeyCKYROCNCGIWOER-JFLMPSFJSA-N
MW497.39 g/mol
LogP6.12
Rot. Bonds8

About N-[(E)-(3-bromo-4-hydroxy-5-methylphenyl)methylideneamino]-3-(4-methyl-3-propoxyphenoxy)benzamide

N-[(E)-(3-bromo-4-hydroxy-5-methylphenyl)methylideneamino]-3-(4-methyl-3-propoxyphenoxy)benzamide (PubChem CID 145487303) has the molecular formula C25H25BrN2O4 and a molecular weight of 497.39 g/mol. Its IUPAC name is N-[(E)-(3-bromo-4-hydroxy-5-methylphenyl)methylideneamino]-3-(4-methyl-3-propoxyphenoxy)benzamide.

Molecular Properties

Compound NameN-[(E)-(3-bromo-4-hydroxy-5-methylphenyl)methylideneamino]-3-(4-methyl-3-propoxyphenoxy)benzamide
PubChem CID145487303
Molecular FormulaC25H25BrN2O4
Molecular Weight497.39 g/mol
Exact Mass496.10
IUPAC NameN-[(E)-(3-bromo-4-hydroxy-5-methylphenyl)methylideneamino]-3-(4-methyl-3-propoxyphenoxy)benzamide
SMILESCCCOc1cc(Oc2cccc(C(=O)N/N=C/c3cc(C)c(O)c(Br)c3)c2)ccc1C
InChIInChI=1S/C25H25BrN2O4/c1-4-10-31-23-14-21(9-8-16(23)2)32-20-7-5-6-19(13-20)25(30)28-27-15-18-11-17(3)24(29)22(26)12-18/h5-9,11-15,29H,4,10H2,1-3H3,(H,28,30)/b27-15+
InChIKeyCKYROCNCGIWOER-JFLMPSFJSA-N
XLogP6.12
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.39
LogP ≤ 56.12
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-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(4-methoxy-3-methylphenoxy)benzamide
CID 136621265
N-[(2-bromo-5-methoxy-4-propoxyphenyl)methylideneamino]-3-methoxybenzamide
CID 3979901
N-[(E)-(3,5-dibromo-4-methylphenyl)methylideneamino]-4-propoxybenzamide
CID 133169560
4-bromo-N-[(E)-(3-bromo-4-hydroxy-5-methylphenyl)methylideneamino]-3-methylbenzamide
CID 145487242
N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-[3-(methanesulfonamido)phenoxy]benzamide
CID 135923632
N-[(E)-(3-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]-3-methylbenzamide
CID 126011092
N-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-methoxy-4-propoxybenzamide
CID 137160405
N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-4-phenoxybenzamide
CID 136593098
N-[(E)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-3-methoxybenzamide
CID 110505995
N-[(E)-[3,5-dibromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide
CID 126263280
N-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 92658848
N-[(E)-[4-(2-amino-2-oxoethoxy)-3,5-dibromophenyl]methylideneamino]-3-methoxybenzamide
CID 126273928

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-bromo-4-hydroxy-5-methylphenyl)methylideneamino]-3-(4-methyl-3-propoxyphenoxy)benzamide?
The IUPAC name of N-[(E)-(3-bromo-4-hydroxy-5-methylphenyl)methylideneamino]-3-(4-methyl-3-propoxyphenoxy)benzamide (CID 145487303) is N-[(E)-(3-bromo-4-hydroxy-5-methylphenyl)methylideneamino]-3-(4-methyl-3-propoxyphenoxy)benzamide.
What is the SMILES notation for N-[(E)-(3-bromo-4-hydroxy-5-methylphenyl)methylideneamino]-3-(4-methyl-3-propoxyphenoxy)benzamide?
The canonical SMILES for N-[(E)-(3-bromo-4-hydroxy-5-methylphenyl)methylideneamino]-3-(4-methyl-3-propoxyphenoxy)benzamide is CCCOc1cc(Oc2cccc(C(=O)N/N=C/c3cc(C)c(O)c(Br)c3)c2)ccc1C.
What is the InChIKey of N-[(E)-(3-bromo-4-hydroxy-5-methylphenyl)methylideneamino]-3-(4-methyl-3-propoxyphenoxy)benzamide?
The InChIKey is CKYROCNCGIWOER-JFLMPSFJSA-N. The full InChI is InChI=1S/C25H25BrN2O4/c1-4-10-31-23-14-21(9-8-16(23)2)32-20-7-5-6-19(13-20)25(30)28-27-15-18-11-17(3)24(29)22(26)12-18/h5-9,11-15,29H,4,10H2,1-3H3,(H,28,30)/b27-15+.
What are the key properties of N-[(E)-(3-bromo-4-hydroxy-5-methylphenyl)methylideneamino]-3-(4-methyl-3-propoxyphenoxy)benzamide?
N-[(E)-(3-bromo-4-hydroxy-5-methylphenyl)methylideneamino]-3-(4-methyl-3-propoxyphenoxy)benzamide has a molecular weight of 497.39 g/mol, XLogP of 6.12, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-bromo-4-hydroxy-5-methylphenyl)methylideneamino]-3-(4-methyl-3-propoxyphenoxy)benzamide is sourced from PubChem (CID 145487303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).