N'-[2-(2,4-dibromo-6-methylphenoxy)acetyl]-3-(furan-2-yl)prop-2-enehydrazide

C16H14Br2N2O4 — CID 4505545

IUPACN'-[2-(2,4-dibromo-6-methylphenoxy)acetyl]-3-(furan-2-yl)prop-2-enehydrazide
SMILESCc1cc(Br)cc(Br)c1OCC(=O)NNC(=O)C=Cc1ccco1
InChIInChI=1S/C16H14Br2N2O4/c1-10-7-11(17)8-13(18)16(10)24-9-15(22)20-19-14(21)5-4-12-3-2-6-23-12/h2-8H,9H2,1H3,(H,19,21)(H,20,22)
InChIKeyAFGCIUZPEPTGIB-UHFFFAOYSA-N
MW458.11 g/mol
LogP3.35
Rot. Bonds5

About N'-[2-(2,4-dibromo-6-methylphenoxy)acetyl]-3-(furan-2-yl)prop-2-enehydrazide

N'-[2-(2,4-dibromo-6-methylphenoxy)acetyl]-3-(furan-2-yl)prop-2-enehydrazide (PubChem CID 4505545) has the molecular formula C16H14Br2N2O4 and a molecular weight of 458.11 g/mol. Its IUPAC name is N'-[2-(2,4-dibromo-6-methylphenoxy)acetyl]-3-(furan-2-yl)prop-2-enehydrazide.

Molecular Properties

Compound NameN'-[2-(2,4-dibromo-6-methylphenoxy)acetyl]-3-(furan-2-yl)prop-2-enehydrazide
PubChem CID4505545
Molecular FormulaC16H14Br2N2O4
Molecular Weight458.11 g/mol
Exact Mass455.93
IUPAC NameN'-[2-(2,4-dibromo-6-methylphenoxy)acetyl]-3-(furan-2-yl)prop-2-enehydrazide
SMILESCc1cc(Br)cc(Br)c1OCC(=O)NNC(=O)C=Cc1ccco1
InChIInChI=1S/C16H14Br2N2O4/c1-10-7-11(17)8-13(18)16(10)24-9-15(22)20-19-14(21)5-4-12-3-2-6-23-12/h2-8H,9H2,1H3,(H,19,21)(H,20,22)
InChIKeyAFGCIUZPEPTGIB-UHFFFAOYSA-N
XLogP3.35
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.11
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-N'-[2-(2,4-dibromo-6-methylphenoxy)acetyl]-3-(4-methylphenyl)prop-2-enehydrazide
CID 6121077
(E)-3-(2-chlorophenyl)-N'-[2-(2,4-dibromo-6-methylphenoxy)acetyl]prop-2-enehydrazide
CID 6133360
(E)-N'-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-3-(furan-2-yl)prop-2-enehydrazide
CID 6123131
N'-[2-(2,4-dimethylphenoxy)acetyl]-3-(furan-2-yl)prop-2-enehydrazide
CID 4500595
(E)-N'-[2-(2,4-dibromo-6-methylphenoxy)acetyl]-3-(4-ethoxyphenyl)prop-2-enehydrazide
CID 17227271
N'-[2-(2-bromo-4-ethylphenoxy)acetyl]-3-(furan-2-yl)prop-2-enehydrazide
CID 4629485
(E)-N-(4-bromo-2,6-dimethylphenyl)-3-(furan-2-yl)prop-2-enamide
CID 880817
N-(4-bromo-2,6-dimethylphenyl)-3-(furan-2-yl)prop-2-enamide
CID 880816
(E)-N-[(4-bromo-2,6-dimethylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 1345270
N'-[2-(2,4-dibromo-6-methylphenoxy)acetyl]tetradecanehydrazide
CID 54792259
N-benzyl-2-(2,4-dibromo-6-methylphenoxy)acetamide
CID 4504132
N'-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]-2-phenylacetohydrazide
CID 3341673

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2,4-dibromo-6-methylphenoxy)acetyl]-3-(furan-2-yl)prop-2-enehydrazide?
The IUPAC name of N'-[2-(2,4-dibromo-6-methylphenoxy)acetyl]-3-(furan-2-yl)prop-2-enehydrazide (CID 4505545) is N'-[2-(2,4-dibromo-6-methylphenoxy)acetyl]-3-(furan-2-yl)prop-2-enehydrazide.
What is the SMILES notation for N'-[2-(2,4-dibromo-6-methylphenoxy)acetyl]-3-(furan-2-yl)prop-2-enehydrazide?
The canonical SMILES for N'-[2-(2,4-dibromo-6-methylphenoxy)acetyl]-3-(furan-2-yl)prop-2-enehydrazide is Cc1cc(Br)cc(Br)c1OCC(=O)NNC(=O)C=Cc1ccco1.
What is the InChIKey of N'-[2-(2,4-dibromo-6-methylphenoxy)acetyl]-3-(furan-2-yl)prop-2-enehydrazide?
The InChIKey is AFGCIUZPEPTGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Br2N2O4/c1-10-7-11(17)8-13(18)16(10)24-9-15(22)20-19-14(21)5-4-12-3-2-6-23-12/h2-8H,9H2,1H3,(H,19,21)(H,20,22).
What are the key properties of N'-[2-(2,4-dibromo-6-methylphenoxy)acetyl]-3-(furan-2-yl)prop-2-enehydrazide?
N'-[2-(2,4-dibromo-6-methylphenoxy)acetyl]-3-(furan-2-yl)prop-2-enehydrazide has a molecular weight of 458.11 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2,4-dibromo-6-methylphenoxy)acetyl]-3-(furan-2-yl)prop-2-enehydrazide is sourced from PubChem (CID 4505545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).