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

C18H15Br2ClN2O3 — CID 6133360

IUPAC(E)-3-(2-chlorophenyl)-N'-[2-(2,4-dibromo-6-methylphenoxy)acetyl]prop-2-enehydrazide
SMILESCc1cc(Br)cc(Br)c1OCC(=O)NNC(=O)/C=C/c1ccccc1Cl
InChIInChI=1S/C18H15Br2ClN2O3/c1-11-8-13(19)9-14(20)18(11)26-10-17(25)23-22-16(24)7-6-12-4-2-3-5-15(12)21/h2-9H,10H2,1H3,(H,22,24)(H,23,25)/b7-6+
InChIKeyKRDDXJXJYVNGAE-VOTSOKGWSA-N
MW502.59 g/mol
LogP4.41
Rot. Bonds5

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

(E)-3-(2-chlorophenyl)-N'-[2-(2,4-dibromo-6-methylphenoxy)acetyl]prop-2-enehydrazide (PubChem CID 6133360) has the molecular formula C18H15Br2ClN2O3 and a molecular weight of 502.59 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N'-[2-(2,4-dibromo-6-methylphenoxy)acetyl]prop-2-enehydrazide.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-N'-[2-(2,4-dibromo-6-methylphenoxy)acetyl]prop-2-enehydrazide
PubChem CID6133360
Molecular FormulaC18H15Br2ClN2O3
Molecular Weight502.59 g/mol
Exact Mass499.91
IUPAC Name(E)-3-(2-chlorophenyl)-N'-[2-(2,4-dibromo-6-methylphenoxy)acetyl]prop-2-enehydrazide
SMILESCc1cc(Br)cc(Br)c1OCC(=O)NNC(=O)/C=C/c1ccccc1Cl
InChIInChI=1S/C18H15Br2ClN2O3/c1-11-8-13(19)9-14(20)18(11)26-10-17(25)23-22-16(24)7-6-12-4-2-3-5-15(12)21/h2-9H,10H2,1H3,(H,22,24)(H,23,25)/b7-6+
InChIKeyKRDDXJXJYVNGAE-VOTSOKGWSA-N
XLogP4.41
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.59
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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
N'-[2-(2,4-dibromo-6-methylphenoxy)acetyl]-3-(furan-2-yl)prop-2-enehydrazide
CID 4505545
(E)-N'-[2-(2-bromo-4-chlorophenoxy)acetyl]-3-(2-chlorophenyl)prop-2-enehydrazide
CID 6232626
(E)-N'-[2-(2,4-dibromo-6-methylphenoxy)acetyl]-3-(4-ethoxyphenyl)prop-2-enehydrazide
CID 17227271
3-(2-chlorophenyl)-N'-[2-(4-methylphenoxy)acetyl]prop-2-enehydrazide
CID 4507139
3-chloro-N'-[2-(2,4-dibromo-6-methylphenoxy)acetyl]benzohydrazide
CID 4504590
(E)-3-(2-bromophenyl)-N'-[2-(3,5-dimethylphenoxy)acetyl]prop-2-enehydrazide
CID 9470661
N-benzyl-2-(2,4-dibromo-6-methylphenoxy)acetamide
CID 4504132
N'-[2-(2,6-dimethylphenoxy)acetyl]-3-naphthalen-1-ylprop-2-enehydrazide
CID 4503690
N-(2-bromophenyl)-2-(2,4-dibromo-6-methylphenoxy)acetamide
CID 3249849
1-N',4-N'-bis[2-(2,4-dibromo-6-methylphenoxy)acetyl]cyclohexane-1,4-dicarbohydrazide
CID 4927218
(E)-N-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide
CID 6134648

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-N'-[2-(2,4-dibromo-6-methylphenoxy)acetyl]prop-2-enehydrazide?
The IUPAC name of (E)-3-(2-chlorophenyl)-N'-[2-(2,4-dibromo-6-methylphenoxy)acetyl]prop-2-enehydrazide (CID 6133360) is (E)-3-(2-chlorophenyl)-N'-[2-(2,4-dibromo-6-methylphenoxy)acetyl]prop-2-enehydrazide.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-N'-[2-(2,4-dibromo-6-methylphenoxy)acetyl]prop-2-enehydrazide?
The canonical SMILES for (E)-3-(2-chlorophenyl)-N'-[2-(2,4-dibromo-6-methylphenoxy)acetyl]prop-2-enehydrazide is Cc1cc(Br)cc(Br)c1OCC(=O)NNC(=O)/C=C/c1ccccc1Cl.
What is the InChIKey of (E)-3-(2-chlorophenyl)-N'-[2-(2,4-dibromo-6-methylphenoxy)acetyl]prop-2-enehydrazide?
The InChIKey is KRDDXJXJYVNGAE-VOTSOKGWSA-N. The full InChI is InChI=1S/C18H15Br2ClN2O3/c1-11-8-13(19)9-14(20)18(11)26-10-17(25)23-22-16(24)7-6-12-4-2-3-5-15(12)21/h2-9H,10H2,1H3,(H,22,24)(H,23,25)/b7-6+.
What are the key properties of (E)-3-(2-chlorophenyl)-N'-[2-(2,4-dibromo-6-methylphenoxy)acetyl]prop-2-enehydrazide?
(E)-3-(2-chlorophenyl)-N'-[2-(2,4-dibromo-6-methylphenoxy)acetyl]prop-2-enehydrazide has a molecular weight of 502.59 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-N'-[2-(2,4-dibromo-6-methylphenoxy)acetyl]prop-2-enehydrazide is sourced from PubChem (CID 6133360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).