methyl 3-[5-[(E)-[(5-bromo-2-hydroxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate

C20H15BrN2O5 — CID 98089013

IUPACmethyl 3-[5-[(E)-[(5-bromo-2-hydroxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(/C=N/NC(=O)c3cc(Br)ccc3O)o2)c1
InChIInChI=1S/C20H15BrN2O5/c1-27-20(26)13-4-2-3-12(9-13)18-8-6-15(28-18)11-22-23-19(25)16-10-14(21)5-7-17(16)24/h2-11,24H,1H3,(H,23,25)/b22-11+
InChIKeySXEGWRCCIYUAQA-SSDVNMTOSA-N
MW443.25 g/mol
LogP3.97
Rot. Bonds5

About methyl 3-[5-[(E)-[(5-bromo-2-hydroxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate

methyl 3-[5-[(E)-[(5-bromo-2-hydroxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate (PubChem CID 98089013) has the molecular formula C20H15BrN2O5 and a molecular weight of 443.25 g/mol. Its IUPAC name is methyl 3-[5-[(E)-[(5-bromo-2-hydroxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[5-[(E)-[(5-bromo-2-hydroxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate
PubChem CID98089013
Molecular FormulaC20H15BrN2O5
Molecular Weight443.25 g/mol
Exact Mass442.02
IUPAC Namemethyl 3-[5-[(E)-[(5-bromo-2-hydroxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(/C=N/NC(=O)c3cc(Br)ccc3O)o2)c1
InChIInChI=1S/C20H15BrN2O5/c1-27-20(26)13-4-2-3-12(9-13)18-8-6-15(28-18)11-22-23-19(25)16-10-14(21)5-7-17(16)24/h2-11,24H,1H3,(H,23,25)/b22-11+
InChIKeySXEGWRCCIYUAQA-SSDVNMTOSA-N
XLogP3.97
TPSA101.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.25
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

methyl 3-[5-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate
CID 17245292
methyl 3-[5-[(Z)-[(2-aminobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate
CID 6006584
5-bromo-N-[(Z)-[5-(3-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-2-hydroxybenzamide
CID 126148387
4-[5-[(E)-[(5-bromo-2-hydroxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 96892435
methyl 3-[5-[(Z)-(carbamoylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 6255875
5-bromo-N-[(Z)-[5-(3-fluorophenyl)furan-2-yl]methylideneamino]-2-methoxybenzamide
CID 126027660
5-bromo-2-hydroxy-N-[(E)-[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 96869284
5-bromo-N-[(E)-(5-bromofuran-2-yl)methylideneamino]-2-hydroxybenzamide
CID 96892276
methyl N-[(E)-[5-(3-bromophenyl)furan-2-yl]methylideneamino]carbamate
CID 6883365
ethyl 3-[5-[[(2-methoxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate
CID 3598740
5-bromo-N-[(E)-[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-2-hydroxybenzamide
CID 21370754
N-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-2-hydroxy-4-methoxybenzamide
CID 126398281

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[(E)-[(5-bromo-2-hydroxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate?
The IUPAC name of methyl 3-[5-[(E)-[(5-bromo-2-hydroxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate (CID 98089013) is methyl 3-[5-[(E)-[(5-bromo-2-hydroxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate.
What is the SMILES notation for methyl 3-[5-[(E)-[(5-bromo-2-hydroxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate?
The canonical SMILES for methyl 3-[5-[(E)-[(5-bromo-2-hydroxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate is COC(=O)c1cccc(-c2ccc(/C=N/NC(=O)c3cc(Br)ccc3O)o2)c1.
What is the InChIKey of methyl 3-[5-[(E)-[(5-bromo-2-hydroxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate?
The InChIKey is SXEGWRCCIYUAQA-SSDVNMTOSA-N. The full InChI is InChI=1S/C20H15BrN2O5/c1-27-20(26)13-4-2-3-12(9-13)18-8-6-15(28-18)11-22-23-19(25)16-10-14(21)5-7-17(16)24/h2-11,24H,1H3,(H,23,25)/b22-11+.
What are the key properties of methyl 3-[5-[(E)-[(5-bromo-2-hydroxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate?
methyl 3-[5-[(E)-[(5-bromo-2-hydroxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate has a molecular weight of 443.25 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-[(E)-[(5-bromo-2-hydroxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 98089013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).