2-benzoyloxy-2-(2,6-dichloro-3-methylanilino)acetic acid

C16H13Cl2NO4 — CID 70387927

IUPAC2-benzoyloxy-2-(2,6-dichloro-3-methylanilino)acetic acid
SMILESCc1ccc(Cl)c(NC(OC(=O)c2ccccc2)C(=O)O)c1Cl
InChIInChI=1S/C16H13Cl2NO4/c1-9-7-8-11(17)13(12(9)18)19-14(15(20)21)23-16(22)10-5-3-2-4-6-10/h2-8,14,19H,1H3,(H,20,21)
InChIKeyBRVGQSYCEPJUHK-UHFFFAOYSA-N
MW354.19 g/mol
LogP3.98
Rot. Bonds5

About 2-benzoyloxy-2-(2,6-dichloro-3-methylanilino)acetic acid

2-benzoyloxy-2-(2,6-dichloro-3-methylanilino)acetic acid (PubChem CID 70387927) has the molecular formula C16H13Cl2NO4 and a molecular weight of 354.19 g/mol. Its IUPAC name is 2-benzoyloxy-2-(2,6-dichloro-3-methylanilino)acetic acid.

Molecular Properties

Compound Name2-benzoyloxy-2-(2,6-dichloro-3-methylanilino)acetic acid
PubChem CID70387927
Molecular FormulaC16H13Cl2NO4
Molecular Weight354.19 g/mol
Exact Mass353.02
IUPAC Name2-benzoyloxy-2-(2,6-dichloro-3-methylanilino)acetic acid
SMILESCc1ccc(Cl)c(NC(OC(=O)c2ccccc2)C(=O)O)c1Cl
InChIInChI=1S/C16H13Cl2NO4/c1-9-7-8-11(17)13(12(9)18)19-14(15(20)21)23-16(22)10-5-3-2-4-6-10/h2-8,14,19H,1H3,(H,20,21)
InChIKeyBRVGQSYCEPJUHK-UHFFFAOYSA-N
XLogP3.98
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.19
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2,6-dichloro-3-methylanilino)ethyl-ethylamino]ethyl benzoate
CID 175333784
[2-ethoxy-2-oxo-1-(propylamino)ethyl] benzoate
CID 175115899
6-(2,6-dichloro-3-methylanilino)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylic acid
CID 164516784
[1-(methylamino)-2-oxo-2-phenoxyethyl] benzoate
CID 175111678
2-benzoyloxy-2-chloroacetic acid
CID 173354746
(2,6-dichloroanilino) benzoate
CID 174870621
3-(2,6-dichloro-3-methylanilino)-3-oxopropanoic acid
CID 62231070
[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 4-methylsulfanylbenzoate
CID 8507950
methyl 3-amino-4-(2,6-dichloro-3-methylanilino)benzoate
CID 63421793
(2S,3R)-2-[(2,6-dichloro-3-methylphenyl)carbamoylamino]-3-hydroxybutanoic acid
CID 104965717
(2,6-dichloroanilino) benzoate;hydrochloride
CID 174870620
[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 7806685

Frequently Asked Questions

What is the IUPAC name of 2-benzoyloxy-2-(2,6-dichloro-3-methylanilino)acetic acid?
The IUPAC name of 2-benzoyloxy-2-(2,6-dichloro-3-methylanilino)acetic acid (CID 70387927) is 2-benzoyloxy-2-(2,6-dichloro-3-methylanilino)acetic acid.
What is the SMILES notation for 2-benzoyloxy-2-(2,6-dichloro-3-methylanilino)acetic acid?
The canonical SMILES for 2-benzoyloxy-2-(2,6-dichloro-3-methylanilino)acetic acid is Cc1ccc(Cl)c(NC(OC(=O)c2ccccc2)C(=O)O)c1Cl.
What is the InChIKey of 2-benzoyloxy-2-(2,6-dichloro-3-methylanilino)acetic acid?
The InChIKey is BRVGQSYCEPJUHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2NO4/c1-9-7-8-11(17)13(12(9)18)19-14(15(20)21)23-16(22)10-5-3-2-4-6-10/h2-8,14,19H,1H3,(H,20,21).
What are the key properties of 2-benzoyloxy-2-(2,6-dichloro-3-methylanilino)acetic acid?
2-benzoyloxy-2-(2,6-dichloro-3-methylanilino)acetic acid has a molecular weight of 354.19 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyloxy-2-(2,6-dichloro-3-methylanilino)acetic acid is sourced from PubChem (CID 70387927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).