5-amino-3-chloro-2-(2-chloro-4-methylphenoxy)benzoic acid

C14H11Cl2NO3 — CID 107197838

IUPAC5-amino-3-chloro-2-(2-chloro-4-methylphenoxy)benzoic acid
SMILESCc1ccc(Oc2c(Cl)cc(N)cc2C(=O)O)c(Cl)c1
InChIInChI=1S/C14H11Cl2NO3/c1-7-2-3-12(10(15)4-7)20-13-9(14(18)19)5-8(17)6-11(13)16/h2-6H,17H2,1H3,(H,18,19)
InChIKeyAHZKTDXHFVNLIU-UHFFFAOYSA-N
MW312.15 g/mol
LogP4.37
Rot. Bonds3

About 5-amino-3-chloro-2-(2-chloro-4-methylphenoxy)benzoic acid

5-amino-3-chloro-2-(2-chloro-4-methylphenoxy)benzoic acid (PubChem CID 107197838) has the molecular formula C14H11Cl2NO3 and a molecular weight of 312.15 g/mol. Its IUPAC name is 5-amino-3-chloro-2-(2-chloro-4-methylphenoxy)benzoic acid.

Molecular Properties

Compound Name5-amino-3-chloro-2-(2-chloro-4-methylphenoxy)benzoic acid
PubChem CID107197838
Molecular FormulaC14H11Cl2NO3
Molecular Weight312.15 g/mol
Exact Mass311.01
IUPAC Name5-amino-3-chloro-2-(2-chloro-4-methylphenoxy)benzoic acid
SMILESCc1ccc(Oc2c(Cl)cc(N)cc2C(=O)O)c(Cl)c1
InChIInChI=1S/C14H11Cl2NO3/c1-7-2-3-12(10(15)4-7)20-13-9(14(18)19)5-8(17)6-11(13)16/h2-6H,17H2,1H3,(H,18,19)
InChIKeyAHZKTDXHFVNLIU-UHFFFAOYSA-N
XLogP4.37
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.15
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-amino-3-chloro-2-(4-methoxyphenoxy)benzoic acid
CID 107197281
5-amino-3-chloro-2-(2-methylsulfanylphenoxy)benzoic acid
CID 107197879
5-amino-2-(2-chloro-4-methylphenoxy)benzamide
CID 62671488
5-amino-3-chloro-2-(2,5-difluorophenoxy)benzoic acid
CID 107197867
3-amino-2-(2-chloro-5-methylphenoxy)benzoic acid
CID 112579753
5-amino-3-chloro-2-(4-methylsulfanylphenoxy)benzoic acid
CID 107197883
4-amino-3-(2-chloro-4-methylphenoxy)benzoic acid
CID 82795757
5-amino-3-chloro-2-(2-methoxy-5-methylanilino)benzoic acid
CID 107192996
5-amino-3-chloro-2-(2-chlorophenoxy)benzamide
CID 107197235
2-bromo-4-(2-chloro-4-methylphenoxy)benzoic acid
CID 107282511
3-(2-chloro-4-methylphenoxy)pyridazine-4-carboxylic acid
CID 80517004
5-amino-3-chloro-2-(3-ethoxyphenoxy)benzoic acid
CID 107197815

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-chloro-2-(2-chloro-4-methylphenoxy)benzoic acid?
The IUPAC name of 5-amino-3-chloro-2-(2-chloro-4-methylphenoxy)benzoic acid (CID 107197838) is 5-amino-3-chloro-2-(2-chloro-4-methylphenoxy)benzoic acid.
What is the SMILES notation for 5-amino-3-chloro-2-(2-chloro-4-methylphenoxy)benzoic acid?
The canonical SMILES for 5-amino-3-chloro-2-(2-chloro-4-methylphenoxy)benzoic acid is Cc1ccc(Oc2c(Cl)cc(N)cc2C(=O)O)c(Cl)c1.
What is the InChIKey of 5-amino-3-chloro-2-(2-chloro-4-methylphenoxy)benzoic acid?
The InChIKey is AHZKTDXHFVNLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2NO3/c1-7-2-3-12(10(15)4-7)20-13-9(14(18)19)5-8(17)6-11(13)16/h2-6H,17H2,1H3,(H,18,19).
What are the key properties of 5-amino-3-chloro-2-(2-chloro-4-methylphenoxy)benzoic acid?
5-amino-3-chloro-2-(2-chloro-4-methylphenoxy)benzoic acid has a molecular weight of 312.15 g/mol, XLogP of 4.37, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-chloro-2-(2-chloro-4-methylphenoxy)benzoic acid is sourced from PubChem (CID 107197838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).