[4-[[[2-(2,3-dichlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate

C23H17BrCl2N2O5 — CID 3300096

IUPAC[4-[[[2-(2,3-dichlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate
SMILESCOc1cc(C=NNC(=O)COc2cccc(Cl)c2Cl)ccc1OC(=O)c1cccc(Br)c1
InChIInChI=1S/C23H17BrCl2N2O5/c1-31-20-10-14(8-9-18(20)33-23(30)15-4-2-5-16(24)11-15)12-27-28-21(29)13-32-19-7-3-6-17(25)22(19)26/h2-12H,13H2,1H3,(H,28,29)
InChIKeyUNOSFXJZGMDKFM-UHFFFAOYSA-N
MW552.21 g/mol
LogP5.51
Rot. Bonds8

About [4-[[[2-(2,3-dichlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate

[4-[[[2-(2,3-dichlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate (PubChem CID 3300096) has the molecular formula C23H17BrCl2N2O5 and a molecular weight of 552.21 g/mol. Its IUPAC name is [4-[[[2-(2,3-dichlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate.

Molecular Properties

Compound Name[4-[[[2-(2,3-dichlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate
PubChem CID3300096
Molecular FormulaC23H17BrCl2N2O5
Molecular Weight552.21 g/mol
Exact Mass549.97
IUPAC Name[4-[[[2-(2,3-dichlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate
SMILESCOc1cc(C=NNC(=O)COc2cccc(Cl)c2Cl)ccc1OC(=O)c1cccc(Br)c1
InChIInChI=1S/C23H17BrCl2N2O5/c1-31-20-10-14(8-9-18(20)33-23(30)15-4-2-5-16(24)11-15)12-27-28-21(29)13-32-19-7-3-6-17(25)22(19)26/h2-12H,13H2,1H3,(H,28,29)
InChIKeyUNOSFXJZGMDKFM-UHFFFAOYSA-N
XLogP5.51
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.21
LogP ≤ 55.51
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[[[2-(2,3-dichlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 4122506
[2-methoxy-4-[[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 4609095
[4-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
CID 3427707
[4-[(Z)-[[2-(2-bromophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
CID 6129506
[4-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzoate
CID 3778138
[2-methoxy-4-[[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methoxybenzoate
CID 1246963
[4-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate
CID 45054566
[2-methoxy-4-[(Z)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 5458065
[2-methoxy-4-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 3933944
[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] 3-bromobenzoate
CID 6302492
[4-[[[2-(2,3-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 3338510
[4-[(Z)-[[2-(3-chloro-2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate
CID 6283948

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-(2,3-dichlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate?
The IUPAC name of [4-[[[2-(2,3-dichlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate (CID 3300096) is [4-[[[2-(2,3-dichlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate.
What is the SMILES notation for [4-[[[2-(2,3-dichlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate?
The canonical SMILES for [4-[[[2-(2,3-dichlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate is COc1cc(C=NNC(=O)COc2cccc(Cl)c2Cl)ccc1OC(=O)c1cccc(Br)c1.
What is the InChIKey of [4-[[[2-(2,3-dichlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate?
The InChIKey is UNOSFXJZGMDKFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrCl2N2O5/c1-31-20-10-14(8-9-18(20)33-23(30)15-4-2-5-16(24)11-15)12-27-28-21(29)13-32-19-7-3-6-17(25)22(19)26/h2-12H,13H2,1H3,(H,28,29).
What are the key properties of [4-[[[2-(2,3-dichlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate?
[4-[[[2-(2,3-dichlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate has a molecular weight of 552.21 g/mol, XLogP of 5.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[2-(2,3-dichlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-bromobenzoate is sourced from PubChem (CID 3300096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).