2-[4-[(Z)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2-chloro-6-methoxyphenoxy]acetic acid

C18H16BrClN2O5 — CID 19061289

IUPAC2-[4-[(Z)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2-chloro-6-methoxyphenoxy]acetic acid
SMILESCOc1cc(/C=N\NC(=O)Cc2ccc(Br)cc2)cc(Cl)c1OCC(=O)O
InChIInChI=1S/C18H16BrClN2O5/c1-26-15-7-12(6-14(20)18(15)27-10-17(24)25)9-21-22-16(23)8-11-2-4-13(19)5-3-11/h2-7,9H,8,10H2,1H3,(H,22,23)(H,24,25)/b21-9-
InChIKeyYQNDLBXCZYCFGK-NKVSQWTQSA-N
MW455.69 g/mol
LogP3.27
Rot. Bonds8

About 2-[4-[(Z)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2-chloro-6-methoxyphenoxy]acetic acid

2-[4-[(Z)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2-chloro-6-methoxyphenoxy]acetic acid (PubChem CID 19061289) has the molecular formula C18H16BrClN2O5 and a molecular weight of 455.69 g/mol. Its IUPAC name is 2-[4-[(Z)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2-chloro-6-methoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(Z)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2-chloro-6-methoxyphenoxy]acetic acid
PubChem CID19061289
Molecular FormulaC18H16BrClN2O5
Molecular Weight455.69 g/mol
Exact Mass453.99
IUPAC Name2-[4-[(Z)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2-chloro-6-methoxyphenoxy]acetic acid
SMILESCOc1cc(/C=N\NC(=O)Cc2ccc(Br)cc2)cc(Cl)c1OCC(=O)O
InChIInChI=1S/C18H16BrClN2O5/c1-26-15-7-12(6-14(20)18(15)27-10-17(24)25)9-21-22-16(23)8-11-2-4-13(19)5-3-11/h2-7,9H,8,10H2,1H3,(H,22,23)(H,24,25)/b21-9-
InChIKeyYQNDLBXCZYCFGK-NKVSQWTQSA-N
XLogP3.27
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.69
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-(4-bromophenyl)-N-[(E)-(3-chloro-5-methoxy-4-propoxyphenyl)methylideneamino]acetamide
CID 19061551
2-[4-[(E)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 19061536
methyl 2-[2-chloro-4-[(E)-[[2-(3,4-dimethoxyphenyl)acetyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate
CID 126365946
2-[4-[(E)-(carbamoylhydrazinylidene)methyl]-2-chloro-6-methoxyphenoxy]acetic acid
CID 19617941
2-[4-[(E)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2-chloro-6-methoxyphenoxy]acetic acid
CID 17245268
ethyl 2-[2-chloro-4-[(E)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate
CID 126242616
N-[(E)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-(4-bromophenyl)acetamide
CID 93066684
2-[2-chloro-4-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid
CID 126201965
N-[(E)-[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methylideneamino]-4-bromobenzamide
CID 126271574
N-[(E)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-(4-bromophenyl)acetamide
CID 19061565
2-[2-chloro-4-[(Z)-[[2-(cyclohexylamino)acetyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid
CID 126385152
N-[(Z)-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-2-(4-bromophenyl)acetamide
CID 5431292

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2-chloro-6-methoxyphenoxy]acetic acid?
The IUPAC name of 2-[4-[(Z)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2-chloro-6-methoxyphenoxy]acetic acid (CID 19061289) is 2-[4-[(Z)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2-chloro-6-methoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(Z)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2-chloro-6-methoxyphenoxy]acetic acid?
The canonical SMILES for 2-[4-[(Z)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2-chloro-6-methoxyphenoxy]acetic acid is COc1cc(/C=N\NC(=O)Cc2ccc(Br)cc2)cc(Cl)c1OCC(=O)O.
What is the InChIKey of 2-[4-[(Z)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2-chloro-6-methoxyphenoxy]acetic acid?
The InChIKey is YQNDLBXCZYCFGK-NKVSQWTQSA-N. The full InChI is InChI=1S/C18H16BrClN2O5/c1-26-15-7-12(6-14(20)18(15)27-10-17(24)25)9-21-22-16(23)8-11-2-4-13(19)5-3-11/h2-7,9H,8,10H2,1H3,(H,22,23)(H,24,25)/b21-9-.
What are the key properties of 2-[4-[(Z)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2-chloro-6-methoxyphenoxy]acetic acid?
2-[4-[(Z)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2-chloro-6-methoxyphenoxy]acetic acid has a molecular weight of 455.69 g/mol, XLogP of 3.27, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2-chloro-6-methoxyphenoxy]acetic acid is sourced from PubChem (CID 19061289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).