2-[2,6-dichloro-4-[[(2-methylphenyl)carbamoylhydrazinylidene]methyl]phenoxy]acetic acid

C17H15Cl2N3O4 — CID 3953279

IUPAC2-[2,6-dichloro-4-[[(2-methylphenyl)carbamoylhydrazinylidene]methyl]phenoxy]acetic acid
SMILESCc1ccccc1NC(=O)NN=Cc1cc(Cl)c(OCC(=O)O)c(Cl)c1
InChIInChI=1S/C17H15Cl2N3O4/c1-10-4-2-3-5-14(10)21-17(25)22-20-8-11-6-12(18)16(13(19)7-11)26-9-15(23)24/h2-8H,9H2,1H3,(H,23,24)(H2,21,22,25)
InChIKeyZBABMIKDMXYMPL-UHFFFAOYSA-N
MW396.23 g/mol
LogP3.92
Rot. Bonds6

About 2-[2,6-dichloro-4-[[(2-methylphenyl)carbamoylhydrazinylidene]methyl]phenoxy]acetic acid

2-[2,6-dichloro-4-[[(2-methylphenyl)carbamoylhydrazinylidene]methyl]phenoxy]acetic acid (PubChem CID 3953279) has the molecular formula C17H15Cl2N3O4 and a molecular weight of 396.23 g/mol. Its IUPAC name is 2-[2,6-dichloro-4-[[(2-methylphenyl)carbamoylhydrazinylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2,6-dichloro-4-[[(2-methylphenyl)carbamoylhydrazinylidene]methyl]phenoxy]acetic acid
PubChem CID3953279
Molecular FormulaC17H15Cl2N3O4
Molecular Weight396.23 g/mol
Exact Mass395.04
IUPAC Name2-[2,6-dichloro-4-[[(2-methylphenyl)carbamoylhydrazinylidene]methyl]phenoxy]acetic acid
SMILESCc1ccccc1NC(=O)NN=Cc1cc(Cl)c(OCC(=O)O)c(Cl)c1
InChIInChI=1S/C17H15Cl2N3O4/c1-10-4-2-3-5-14(10)21-17(25)22-20-8-11-6-12(18)16(13(19)7-11)26-9-15(23)24/h2-8H,9H2,1H3,(H,23,24)(H2,21,22,25)
InChIKeyZBABMIKDMXYMPL-UHFFFAOYSA-N
XLogP3.92
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.23
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

1-[(Z)-(3,5-dichloro-4-methoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea
CID 6065465
1-[(3,4-dichlorophenyl)methylideneamino]-3-(2-methylphenyl)urea
CID 926819
1-[(Z)-(3-chloro-4-phenylmethoxyphenyl)methylideneamino]-3-(2-methylphenyl)urea
CID 110532874
1-[[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea
CID 3257710
methyl 2-[2,6-diiodo-4-[[(2-methylphenyl)carbamoylhydrazinylidene]methyl]phenoxy]acetate
CID 3922281
1-[(Z)-(3-chloro-4-hydroxyphenyl)methylideneamino]-3-(2-methylphenyl)urea
CID 136822279
4-bromo-N-[(E)-[3,5-dichloro-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126272951
2-[4-[(Z)-(acetylhydrazinylidene)methyl]-2,6-dichlorophenoxy]acetic acid
CID 126019392
N-[(E)-[3,5-dichloro-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126269144
1-[(Z)-(4-chlorophenyl)methylideneamino]-3-(2-methylphenyl)urea
CID 5420635
2-[2,6-dichloro-4-[(Z)-(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]acetic acid
CID 6044123
1-(2-methylphenyl)-3-[(E)-(4-methylphenyl)methylideneamino]urea
CID 118673276

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dichloro-4-[[(2-methylphenyl)carbamoylhydrazinylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2,6-dichloro-4-[[(2-methylphenyl)carbamoylhydrazinylidene]methyl]phenoxy]acetic acid (CID 3953279) is 2-[2,6-dichloro-4-[[(2-methylphenyl)carbamoylhydrazinylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2,6-dichloro-4-[[(2-methylphenyl)carbamoylhydrazinylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2,6-dichloro-4-[[(2-methylphenyl)carbamoylhydrazinylidene]methyl]phenoxy]acetic acid is Cc1ccccc1NC(=O)NN=Cc1cc(Cl)c(OCC(=O)O)c(Cl)c1.
What is the InChIKey of 2-[2,6-dichloro-4-[[(2-methylphenyl)carbamoylhydrazinylidene]methyl]phenoxy]acetic acid?
The InChIKey is ZBABMIKDMXYMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2N3O4/c1-10-4-2-3-5-14(10)21-17(25)22-20-8-11-6-12(18)16(13(19)7-11)26-9-15(23)24/h2-8H,9H2,1H3,(H,23,24)(H2,21,22,25).
What are the key properties of 2-[2,6-dichloro-4-[[(2-methylphenyl)carbamoylhydrazinylidene]methyl]phenoxy]acetic acid?
2-[2,6-dichloro-4-[[(2-methylphenyl)carbamoylhydrazinylidene]methyl]phenoxy]acetic acid has a molecular weight of 396.23 g/mol, XLogP of 3.92, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dichloro-4-[[(2-methylphenyl)carbamoylhydrazinylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 3953279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).