butane;ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate

C21H27Cl2NO3 — CID 70500245

IUPACbutane;ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate
SMILESCCCC.CCOCOC(=O)c1ccccc1Nc1c(Cl)ccc(C)c1Cl
InChIInChI=1S/C17H17Cl2NO3.C4H10/c1-3-22-10-23-17(21)12-6-4-5-7-14(12)20-16-13(18)9-8-11(2)15(16)19;1-3-4-2/h4-9,20H,3,10H2,1-2H3;3-4H2,1-2H3
InChIKeyZUQGPCJBHAZNBJ-UHFFFAOYSA-N
MW412.36 g/mol
LogP7.00
Rot. Bonds7

About butane;ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate

butane;ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate (PubChem CID 70500245) has the molecular formula C21H27Cl2NO3 and a molecular weight of 412.36 g/mol. Its IUPAC name is butane;ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate.

Molecular Properties

Compound Namebutane;ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate
PubChem CID70500245
Molecular FormulaC21H27Cl2NO3
Molecular Weight412.36 g/mol
Exact Mass411.14
IUPAC Namebutane;ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate
SMILESCCCC.CCOCOC(=O)c1ccccc1Nc1c(Cl)ccc(C)c1Cl
InChIInChI=1S/C17H17Cl2NO3.C4H10/c1-3-22-10-23-17(21)12-6-4-5-7-14(12)20-16-13(18)9-8-11(2)15(16)19;1-3-4-2/h4-9,20H,3,10H2,1-2H3;3-4H2,1-2H3
InChIKeyZUQGPCJBHAZNBJ-UHFFFAOYSA-N
XLogP7.00
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.36
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

azane;ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate
CID 70150385
ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;ethyl carbamate;prop-2-enoic acid
CID 70153226
ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;thiadiazole
CID 67561255
CID 70287777
CID 70287777
3-bromo-6-chloro-2-fluorobenzonitrile;ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate
CID 135371636
2-[2-(2,6-dichloro-3-methylanilino)benzoyl]oxyacetic acid
CID 19842359
ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;propan-2-yl N-(3-chlorophenyl)carbamate
CID 66619944
acetic acid;2-(diethylamino)ethyl 2-(2,6-dichloro-3-methylanilino)benzoate
CID 24752851
ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;ethyl 5-methyl-1H-pyrrolo[3,2-b]pyridine-2-carboxylate
CID 67132573
6-(2,6-dichloro-3-methylanilino)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylic acid
CID 164516784
ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;6-[4-[(E)-2-[3-methyl-4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]ethenyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 87924025
2-(2,6-dichloro-3-methylanilino)-N-(hydroxymethyl)benzamide
CID 57034426

Frequently Asked Questions

What is the IUPAC name of butane;ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate?
The IUPAC name of butane;ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate (CID 70500245) is butane;ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate.
What is the SMILES notation for butane;ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate?
The canonical SMILES for butane;ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate is CCCC.CCOCOC(=O)c1ccccc1Nc1c(Cl)ccc(C)c1Cl.
What is the InChIKey of butane;ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate?
The InChIKey is ZUQGPCJBHAZNBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2NO3.C4H10/c1-3-22-10-23-17(21)12-6-4-5-7-14(12)20-16-13(18)9-8-11(2)15(16)19;1-3-4-2/h4-9,20H,3,10H2,1-2H3;3-4H2,1-2H3.
What are the key properties of butane;ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate?
butane;ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate has a molecular weight of 412.36 g/mol, XLogP of 7.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butane;ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate is sourced from PubChem (CID 70500245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).