[4-[(2-hydroxy-3,5-dimethylphenyl)iminomethyl]phenyl] 3-bromobenzoate

C22H18BrNO3 — CID 5023126

IUPAC[4-[(2-hydroxy-3,5-dimethylphenyl)iminomethyl]phenyl] 3-bromobenzoate
SMILESCc1cc(C)c(O)c(/N=C/c2ccc(OC(=O)c3cccc(Br)c3)cc2)c1
InChIInChI=1S/C22H18BrNO3/c1-14-10-15(2)21(25)20(11-14)24-13-16-6-8-19(9-7-16)27-22(26)17-4-3-5-18(23)12-17/h3-13,25H,1-2H3/b24-13+
InChIKeyNEXSEZLUPCTCMS-ZMOGYAJESA-N
MW424.29 g/mol
LogP5.74
Rot. Bonds4

About [4-[(2-hydroxy-3,5-dimethylphenyl)iminomethyl]phenyl] 3-bromobenzoate

[4-[(2-hydroxy-3,5-dimethylphenyl)iminomethyl]phenyl] 3-bromobenzoate (PubChem CID 5023126) has the molecular formula C22H18BrNO3 and a molecular weight of 424.29 g/mol. Its IUPAC name is [4-[(2-hydroxy-3,5-dimethylphenyl)iminomethyl]phenyl] 3-bromobenzoate.

Molecular Properties

Compound Name[4-[(2-hydroxy-3,5-dimethylphenyl)iminomethyl]phenyl] 3-bromobenzoate
PubChem CID5023126
Molecular FormulaC22H18BrNO3
Molecular Weight424.29 g/mol
Exact Mass423.05
IUPAC Name[4-[(2-hydroxy-3,5-dimethylphenyl)iminomethyl]phenyl] 3-bromobenzoate
SMILESCc1cc(C)c(O)c(/N=C/c2ccc(OC(=O)c3cccc(Br)c3)cc2)c1
InChIInChI=1S/C22H18BrNO3/c1-14-10-15(2)21(25)20(11-14)24-13-16-6-8-19(9-7-16)27-22(26)17-4-3-5-18(23)12-17/h3-13,25H,1-2H3/b24-13+
InChIKeyNEXSEZLUPCTCMS-ZMOGYAJESA-N
XLogP5.74
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.29
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(octadecanoylhydrazinylidene)methyl]phenyl] 3-bromobenzoate
CID 75609936
[4-[(2-hydroxy-4-methylphenyl)iminomethyl]phenyl] 4-bromobenzoate
CID 3680833
[4-[(E)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 51060162
[4-[[3-(4-fluorobenzoyl)phenyl]iminomethyl]phenyl] 3-bromobenzoate
CID 46502109
[4-[[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 3985980
[4-[[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 3844710
[4-[(4-methylphenyl)iminomethyl]phenyl] 4-bromobenzoate
CID 102305242
2-[(5-bromo-2-hydroxyphenyl)methylideneamino]-4,6-dimethylphenol
CID 779396
4-[2-[[4-(3-bromobenzoyl)oxyphenyl]methylidene]hydrazinyl]benzoic acid
CID 4044463
(4-methanehydrazonoylphenyl) 3-methylbenzoate
CID 168530479
(4-methoxycarbonylphenyl) 3-bromobenzoate
CID 2678010
[4-[[2-(4-nitrophenoxy)propanoylhydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 4672562

Frequently Asked Questions

What is the IUPAC name of [4-[(2-hydroxy-3,5-dimethylphenyl)iminomethyl]phenyl] 3-bromobenzoate?
The IUPAC name of [4-[(2-hydroxy-3,5-dimethylphenyl)iminomethyl]phenyl] 3-bromobenzoate (CID 5023126) is [4-[(2-hydroxy-3,5-dimethylphenyl)iminomethyl]phenyl] 3-bromobenzoate.
What is the SMILES notation for [4-[(2-hydroxy-3,5-dimethylphenyl)iminomethyl]phenyl] 3-bromobenzoate?
The canonical SMILES for [4-[(2-hydroxy-3,5-dimethylphenyl)iminomethyl]phenyl] 3-bromobenzoate is Cc1cc(C)c(O)c(/N=C/c2ccc(OC(=O)c3cccc(Br)c3)cc2)c1.
What is the InChIKey of [4-[(2-hydroxy-3,5-dimethylphenyl)iminomethyl]phenyl] 3-bromobenzoate?
The InChIKey is NEXSEZLUPCTCMS-ZMOGYAJESA-N. The full InChI is InChI=1S/C22H18BrNO3/c1-14-10-15(2)21(25)20(11-14)24-13-16-6-8-19(9-7-16)27-22(26)17-4-3-5-18(23)12-17/h3-13,25H,1-2H3/b24-13+.
What are the key properties of [4-[(2-hydroxy-3,5-dimethylphenyl)iminomethyl]phenyl] 3-bromobenzoate?
[4-[(2-hydroxy-3,5-dimethylphenyl)iminomethyl]phenyl] 3-bromobenzoate has a molecular weight of 424.29 g/mol, XLogP of 5.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-hydroxy-3,5-dimethylphenyl)iminomethyl]phenyl] 3-bromobenzoate is sourced from PubChem (CID 5023126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).