methyl 2-acetyloxy-5-[2-(2,4-dichlorophenoxy)ethylamino]benzoate

C18H17Cl2NO5 — CID 69402138

IUPACmethyl 2-acetyloxy-5-[2-(2,4-dichlorophenoxy)ethylamino]benzoate
SMILESCOC(=O)c1cc(NCCOc2ccc(Cl)cc2Cl)ccc1OC(C)=O
InChIInChI=1S/C18H17Cl2NO5/c1-11(22)26-16-6-4-13(10-14(16)18(23)24-2)21-7-8-25-17-5-3-12(19)9-15(17)20/h3-6,9-10,21H,7-8H2,1-2H3
InChIKeyHOPPVCXTJRTTAN-UHFFFAOYSA-N
MW398.24 g/mol
LogP4.20
Rot. Bonds7

About methyl 2-acetyloxy-5-[2-(2,4-dichlorophenoxy)ethylamino]benzoate

methyl 2-acetyloxy-5-[2-(2,4-dichlorophenoxy)ethylamino]benzoate (PubChem CID 69402138) has the molecular formula C18H17Cl2NO5 and a molecular weight of 398.24 g/mol. Its IUPAC name is methyl 2-acetyloxy-5-[2-(2,4-dichlorophenoxy)ethylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-acetyloxy-5-[2-(2,4-dichlorophenoxy)ethylamino]benzoate
PubChem CID69402138
Molecular FormulaC18H17Cl2NO5
Molecular Weight398.24 g/mol
Exact Mass397.05
IUPAC Namemethyl 2-acetyloxy-5-[2-(2,4-dichlorophenoxy)ethylamino]benzoate
SMILESCOC(=O)c1cc(NCCOc2ccc(Cl)cc2Cl)ccc1OC(C)=O
InChIInChI=1S/C18H17Cl2NO5/c1-11(22)26-16-6-4-13(10-14(16)18(23)24-2)21-7-8-25-17-5-3-12(19)9-15(17)20/h3-6,9-10,21H,7-8H2,1-2H3
InChIKeyHOPPVCXTJRTTAN-UHFFFAOYSA-N
XLogP4.20
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.24
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-acetyloxy-5-[2-(4-phenylphenoxy)ethylamino]benzoate
CID 142685265
3-chloro-N-[2-(2,4-dichlorophenoxy)ethyl]-4-methoxyaniline
CID 54798735
methyl 2-acetyloxy-5-[2-(3,5-difluorophenyl)ethylamino]benzoate
CID 142683865
2-acetyloxy-5-[2-(4-bromophenoxy)ethylamino]benzoic acid;methoxymethane
CID 69402341
methyl 2-acetyloxy-5-[2-(2-methylphenyl)ethylamino]benzoate
CID 142683921
N-[2-(2,4-dichlorophenoxy)ethyl]-3-methylaniline
CID 54796172
methyl 5-chloro-2-(2-chloroethoxy)benzoate
CID 66846837
methyl 2-[2-(2,5-dichlorophenoxy)ethylamino]benzoate
CID 18802372
methyl 2-acetyloxy-5-[2-(4-nitrophenyl)ethylamino]benzoate
CID 69402514
methyl 5-[(2,4-dichlorophenyl)methylamino]-2-fluorobenzoate
CID 43715392
3-chloro-N-[4-(2,4-dichlorophenoxy)butyl]-4-fluoroaniline
CID 54798338
methyl 2-acetyloxy-4,5-dichlorobenzoate
CID 23046714

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetyloxy-5-[2-(2,4-dichlorophenoxy)ethylamino]benzoate?
The IUPAC name of methyl 2-acetyloxy-5-[2-(2,4-dichlorophenoxy)ethylamino]benzoate (CID 69402138) is methyl 2-acetyloxy-5-[2-(2,4-dichlorophenoxy)ethylamino]benzoate.
What is the SMILES notation for methyl 2-acetyloxy-5-[2-(2,4-dichlorophenoxy)ethylamino]benzoate?
The canonical SMILES for methyl 2-acetyloxy-5-[2-(2,4-dichlorophenoxy)ethylamino]benzoate is COC(=O)c1cc(NCCOc2ccc(Cl)cc2Cl)ccc1OC(C)=O.
What is the InChIKey of methyl 2-acetyloxy-5-[2-(2,4-dichlorophenoxy)ethylamino]benzoate?
The InChIKey is HOPPVCXTJRTTAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2NO5/c1-11(22)26-16-6-4-13(10-14(16)18(23)24-2)21-7-8-25-17-5-3-12(19)9-15(17)20/h3-6,9-10,21H,7-8H2,1-2H3.
What are the key properties of methyl 2-acetyloxy-5-[2-(2,4-dichlorophenoxy)ethylamino]benzoate?
methyl 2-acetyloxy-5-[2-(2,4-dichlorophenoxy)ethylamino]benzoate has a molecular weight of 398.24 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyloxy-5-[2-(2,4-dichlorophenoxy)ethylamino]benzoate is sourced from PubChem (CID 69402138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).