(E)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enehydrazide

C17H15BrCl2N2O3 — CID 91685179

IUPAC(E)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enehydrazide
SMILESCOc1cc(/C=C/C(=O)NN)cc(Br)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C17H15BrCl2N2O3/c1-24-15-7-10(2-5-16(23)22-21)6-13(18)17(15)25-9-11-3-4-12(19)8-14(11)20/h2-8H,9,21H2,1H3,(H,22,23)/b5-2+
InChIKeyRXYNFKXVBRYTTE-GORDUTHDSA-N
MW446.13 g/mol
LogP4.35
Rot. Bonds6

About (E)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enehydrazide

(E)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enehydrazide (PubChem CID 91685179) has the molecular formula C17H15BrCl2N2O3 and a molecular weight of 446.13 g/mol. Its IUPAC name is (E)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enehydrazide.

Molecular Properties

Compound Name(E)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enehydrazide
PubChem CID91685179
Molecular FormulaC17H15BrCl2N2O3
Molecular Weight446.13 g/mol
Exact Mass443.96
IUPAC Name(E)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enehydrazide
SMILESCOc1cc(/C=C/C(=O)NN)cc(Br)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C17H15BrCl2N2O3/c1-24-15-7-10(2-5-16(23)22-21)6-13(18)17(15)25-9-11-3-4-12(19)8-14(11)20/h2-8H,9,21H2,1H3,(H,22,23)/b5-2+
InChIKeyRXYNFKXVBRYTTE-GORDUTHDSA-N
XLogP4.35
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.13
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enehydrazide
CID 91684795
methyl (E)-3-[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoate
CID 91685221
3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 3525198
3-[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 171137566
(E)-3-[3-bromo-4-[(2-bromophenyl)methoxy]-5-chlorophenyl]prop-2-enehydrazide
CID 91686120
(E)-3-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)prop-2-enehydrazide
CID 91684963
N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-methylbenzamide
CID 19060863
N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(2,4-dimethylphenyl)acetamide
CID 99944656
(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-methoxyphenyl)prop-2-enamide
CID 53267052
N-[(5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-4-oxo-1,3-thiazol-2-yl]acetamide
CID 46496882
5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1491971
1-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-ethylthiourea
CID 94851535

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enehydrazide?
The IUPAC name of (E)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enehydrazide (CID 91685179) is (E)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enehydrazide.
What is the SMILES notation for (E)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enehydrazide?
The canonical SMILES for (E)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enehydrazide is COc1cc(/C=C/C(=O)NN)cc(Br)c1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of (E)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enehydrazide?
The InChIKey is RXYNFKXVBRYTTE-GORDUTHDSA-N. The full InChI is InChI=1S/C17H15BrCl2N2O3/c1-24-15-7-10(2-5-16(23)22-21)6-13(18)17(15)25-9-11-3-4-12(19)8-14(11)20/h2-8H,9,21H2,1H3,(H,22,23)/b5-2+.
What are the key properties of (E)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enehydrazide?
(E)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enehydrazide has a molecular weight of 446.13 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enehydrazide is sourced from PubChem (CID 91685179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).