methyl 2-[2-bromo-4-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetate

C19H18BrClN2O5 — CID 126198692

IUPACmethyl 2-[2-bromo-4-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetate
SMILESCCOc1cc(/C=N\NC(=O)c2ccc(Cl)cc2)cc(Br)c1OCC(=O)OC
InChIInChI=1S/C19H18BrClN2O5/c1-3-27-16-9-12(8-15(20)18(16)28-11-17(24)26-2)10-22-23-19(25)13-4-6-14(21)7-5-13/h4-10H,3,11H2,1-2H3,(H,23,25)/b22-10-
InChIKeyCYHIVMIZNHSUJW-YVNNLAQVSA-N
MW469.72 g/mol
LogP3.82
Rot. Bonds8

About methyl 2-[2-bromo-4-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetate

methyl 2-[2-bromo-4-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetate (PubChem CID 126198692) has the molecular formula C19H18BrClN2O5 and a molecular weight of 469.72 g/mol. Its IUPAC name is methyl 2-[2-bromo-4-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-bromo-4-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetate
PubChem CID126198692
Molecular FormulaC19H18BrClN2O5
Molecular Weight469.72 g/mol
Exact Mass468.01
IUPAC Namemethyl 2-[2-bromo-4-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetate
SMILESCCOc1cc(/C=N\NC(=O)c2ccc(Cl)cc2)cc(Br)c1OCC(=O)OC
InChIInChI=1S/C19H18BrClN2O5/c1-3-27-16-9-12(8-15(20)18(16)28-11-17(24)26-2)10-22-23-19(25)13-4-6-14(21)7-5-13/h4-10H,3,11H2,1-2H3,(H,23,25)/b22-10-
InChIKeyCYHIVMIZNHSUJW-YVNNLAQVSA-N
XLogP3.82
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.72
LogP ≤ 53.82
H-Bond Donors ≤ 51
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 2-[2-bromo-4-[[[2-[(4-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]-6-ethoxyphenoxy]acetate
CID 5163046
N-[(Z)-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]methylideneamino]-4-chlorobenzamide
CID 126200418
N-[(Z)-[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-4-chlorobenzamide
CID 126196260
N-[(E)-[3-bromo-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide
CID 126328160
N-[(E)-[4-(2-amino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]methylideneamino]-4-bromobenzamide
CID 126276252
2-[2-bromo-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetic acid
CID 126320770
methyl 2-[2-bromo-6-ethoxy-4-[[3-[(4-methoxybenzoyl)amino]propanoylhydrazinylidene]methyl]phenoxy]acetate
CID 4536340
N-[(Z)-(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-4-fluorobenzamide
CID 9016730
N-[(E)-[4-(2-amino-2-oxoethoxy)-3-chloro-5-ethoxyphenyl]methylideneamino]-4-chlorobenzamide
CID 126258500
methyl 2-[2-bromo-4-[[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]-6-ethoxyphenoxy]acetate
CID 5236397
4-bromo-N-[(E)-(3-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]benzamide
CID 126013966
4-amino-N-[(E)-[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide
CID 6909100

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-bromo-4-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetate?
The IUPAC name of methyl 2-[2-bromo-4-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetate (CID 126198692) is methyl 2-[2-bromo-4-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetate.
What is the SMILES notation for methyl 2-[2-bromo-4-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetate?
The canonical SMILES for methyl 2-[2-bromo-4-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetate is CCOc1cc(/C=N\NC(=O)c2ccc(Cl)cc2)cc(Br)c1OCC(=O)OC.
What is the InChIKey of methyl 2-[2-bromo-4-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetate?
The InChIKey is CYHIVMIZNHSUJW-YVNNLAQVSA-N. The full InChI is InChI=1S/C19H18BrClN2O5/c1-3-27-16-9-12(8-15(20)18(16)28-11-17(24)26-2)10-22-23-19(25)13-4-6-14(21)7-5-13/h4-10H,3,11H2,1-2H3,(H,23,25)/b22-10-.
What are the key properties of methyl 2-[2-bromo-4-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetate?
methyl 2-[2-bromo-4-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetate has a molecular weight of 469.72 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-bromo-4-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetate is sourced from PubChem (CID 126198692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).