5-bromo-N-[2-[2-[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinyl]-2-oxoethyl]furan-2-carboxamide

C16H15BrClN3O5 — CID 24538963

IUPAC5-bromo-N-[2-[2-[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinyl]-2-oxoethyl]furan-2-carboxamide
SMILESCc1cc(OCC(=O)NNC(=O)CNC(=O)c2ccc(Br)o2)ccc1Cl
InChIInChI=1S/C16H15BrClN3O5/c1-9-6-10(2-3-11(9)18)25-8-15(23)21-20-14(22)7-19-16(24)12-4-5-13(17)26-12/h2-6H,7-8H2,1H3,(H,19,24)(H,20,22)(H,21,23)
InChIKeyHHXVIFXYLNIGMD-UHFFFAOYSA-N
MW444.67 g/mol
LogP1.96
Rot. Bonds6

About 5-bromo-N-[2-[2-[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinyl]-2-oxoethyl]furan-2-carboxamide

5-bromo-N-[2-[2-[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinyl]-2-oxoethyl]furan-2-carboxamide (PubChem CID 24538963) has the molecular formula C16H15BrClN3O5 and a molecular weight of 444.67 g/mol. Its IUPAC name is 5-bromo-N-[2-[2-[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinyl]-2-oxoethyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[2-[2-[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinyl]-2-oxoethyl]furan-2-carboxamide
PubChem CID24538963
Molecular FormulaC16H15BrClN3O5
Molecular Weight444.67 g/mol
Exact Mass442.99
IUPAC Name5-bromo-N-[2-[2-[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinyl]-2-oxoethyl]furan-2-carboxamide
SMILESCc1cc(OCC(=O)NNC(=O)CNC(=O)c2ccc(Br)o2)ccc1Cl
InChIInChI=1S/C16H15BrClN3O5/c1-9-6-10(2-3-11(9)18)25-8-15(23)21-20-14(22)7-19-16(24)12-4-5-13(17)26-12/h2-6H,7-8H2,1H3,(H,19,24)(H,20,22)(H,21,23)
InChIKeyHHXVIFXYLNIGMD-UHFFFAOYSA-N
XLogP1.96
TPSA109.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.67
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chloro-3-methylphenoxy)-N'-[2-(4-chloro-3-methylphenoxy)acetyl]acetohydrazide
CID 3554706
1-benzyl-3-[2-[2-[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinyl]-2-oxoethyl]urea
CID 24559610
N'-[2-(4-chloro-3-methylphenoxy)acetyl]-2,5-dimethylfuran-3-carbohydrazide
CID 2715725
5-[(4-chloro-3-methylphenoxy)methyl]-N-(2-hydroxyethyl)furan-2-carboxamide
CID 19416994
5-bromo-N-[2-[4-[(2-chlorophenyl)methoxy]anilino]-2-oxoethyl]furan-2-carboxamide
CID 55945410
2-(4-chloro-3-methylphenoxy)-N-[8-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]octyl]acetamide
CID 17233325
5-bromo-N-[[[2-(4-methylphenoxy)acetyl]amino]carbamothioyl]furan-2-carboxamide
CID 4503360
2-(4-chloro-3-methylphenoxy)-N-[[4-(difluoromethoxy)phenyl]methyl]acetamide
CID 42007347
N'-[2-(4-chloro-3-methylphenoxy)acetyl]-3-methylbenzohydrazide
CID 965968
5-bromo-N'-[2-(2-bromo-4-chlorophenoxy)acetyl]furan-2-carbohydrazide
CID 4926231
benzyl N-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamate
CID 4935779
N'-[2-(4-chloro-3-methylphenoxy)acetyl]-4-(2-methoxyethoxy)benzohydrazide
CID 17353570

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-[2-[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinyl]-2-oxoethyl]furan-2-carboxamide?
The IUPAC name of 5-bromo-N-[2-[2-[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinyl]-2-oxoethyl]furan-2-carboxamide (CID 24538963) is 5-bromo-N-[2-[2-[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinyl]-2-oxoethyl]furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[2-[2-[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinyl]-2-oxoethyl]furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-[2-[2-[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinyl]-2-oxoethyl]furan-2-carboxamide is Cc1cc(OCC(=O)NNC(=O)CNC(=O)c2ccc(Br)o2)ccc1Cl.
What is the InChIKey of 5-bromo-N-[2-[2-[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinyl]-2-oxoethyl]furan-2-carboxamide?
The InChIKey is HHXVIFXYLNIGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrClN3O5/c1-9-6-10(2-3-11(9)18)25-8-15(23)21-20-14(22)7-19-16(24)12-4-5-13(17)26-12/h2-6H,7-8H2,1H3,(H,19,24)(H,20,22)(H,21,23).
What are the key properties of 5-bromo-N-[2-[2-[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinyl]-2-oxoethyl]furan-2-carboxamide?
5-bromo-N-[2-[2-[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinyl]-2-oxoethyl]furan-2-carboxamide has a molecular weight of 444.67 g/mol, XLogP of 1.96, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[2-[2-[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinyl]-2-oxoethyl]furan-2-carboxamide is sourced from PubChem (CID 24538963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).