ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;propan-2-yl N-(3-chlorophenyl)carbamate

C27H29Cl3N2O5 — CID 66619944

IUPACethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;propan-2-yl N-(3-chlorophenyl)carbamate
SMILESCC(C)OC(=O)Nc1cccc(Cl)c1.CCOCOC(=O)c1ccccc1Nc1c(Cl)ccc(C)c1Cl
InChIInChI=1S/C17H17Cl2NO3.C10H12ClNO2/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;1-7(2)14-10(13)12-9-5-3-4-8(11)6-9/h4-9,20H,3,10H2,1-2H3;3-7H,1-2H3,(H,12,13)
InChIKeyOZZRSOLLSWKEOY-UHFFFAOYSA-N
MW567.90 g/mol
LogP8.49
Rot. Bonds8

About ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;propan-2-yl N-(3-chlorophenyl)carbamate

ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;propan-2-yl N-(3-chlorophenyl)carbamate (PubChem CID 66619944) has the molecular formula C27H29Cl3N2O5 and a molecular weight of 567.90 g/mol. Its IUPAC name is ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;propan-2-yl N-(3-chlorophenyl)carbamate.

Molecular Properties

Compound Nameethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;propan-2-yl N-(3-chlorophenyl)carbamate
PubChem CID66619944
Molecular FormulaC27H29Cl3N2O5
Molecular Weight567.90 g/mol
Exact Mass566.11
IUPAC Nameethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;propan-2-yl N-(3-chlorophenyl)carbamate
SMILESCC(C)OC(=O)Nc1cccc(Cl)c1.CCOCOC(=O)c1ccccc1Nc1c(Cl)ccc(C)c1Cl
InChIInChI=1S/C17H17Cl2NO3.C10H12ClNO2/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;1-7(2)14-10(13)12-9-5-3-4-8(11)6-9/h4-9,20H,3,10H2,1-2H3;3-7H,1-2H3,(H,12,13)
InChIKeyOZZRSOLLSWKEOY-UHFFFAOYSA-N
XLogP8.49
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.90
LogP ≤ 58.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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
butane;ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate
CID 70500245
ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;ethyl carbamate;prop-2-enoic acid
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ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;thiadiazole
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CID 70287777
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ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;ethyl 5-methyl-1H-pyrrolo[3,2-b]pyridine-2-carboxylate
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2-[2-(2,6-dichloro-3-methylanilino)benzoyl]oxyacetic acid
CID 19842359
acetic acid;2-(diethylamino)ethyl 2-(2,6-dichloro-3-methylanilino)benzoate
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ethyl 2-[(3-chlorophenyl)carbamoylamino]benzoate
CID 707725
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CID 109128721

Frequently Asked Questions

What is the IUPAC name of ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;propan-2-yl N-(3-chlorophenyl)carbamate?
The IUPAC name of ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;propan-2-yl N-(3-chlorophenyl)carbamate (CID 66619944) is ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;propan-2-yl N-(3-chlorophenyl)carbamate.
What is the SMILES notation for ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;propan-2-yl N-(3-chlorophenyl)carbamate?
The canonical SMILES for ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;propan-2-yl N-(3-chlorophenyl)carbamate is CC(C)OC(=O)Nc1cccc(Cl)c1.CCOCOC(=O)c1ccccc1Nc1c(Cl)ccc(C)c1Cl.
What is the InChIKey of ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;propan-2-yl N-(3-chlorophenyl)carbamate?
The InChIKey is OZZRSOLLSWKEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2NO3.C10H12ClNO2/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;1-7(2)14-10(13)12-9-5-3-4-8(11)6-9/h4-9,20H,3,10H2,1-2H3;3-7H,1-2H3,(H,12,13).
What are the key properties of ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;propan-2-yl N-(3-chlorophenyl)carbamate?
ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;propan-2-yl N-(3-chlorophenyl)carbamate has a molecular weight of 567.90 g/mol, XLogP of 8.49, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;propan-2-yl N-(3-chlorophenyl)carbamate is sourced from PubChem (CID 66619944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).