2-(4-methoxyphenoxy)ethyl 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate

C20H21Cl2NO7S — CID 2646099

IUPAC2-(4-methoxyphenoxy)ethyl 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate
SMILESCOc1ccc(OCCOC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)cc1
InChIInChI=1S/C20H21Cl2NO7S/c1-27-14-2-4-15(5-3-14)29-10-11-30-20(24)16-12-19(18(22)13-17(16)21)31(25,26)23-6-8-28-9-7-23/h2-5,12-13H,6-11H2,1H3
InChIKeyQCLABUCHFAZEFP-UHFFFAOYSA-N
MW490.36 g/mol
LogP3.26
Rot. Bonds8

About 2-(4-methoxyphenoxy)ethyl 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate

2-(4-methoxyphenoxy)ethyl 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate (PubChem CID 2646099) has the molecular formula C20H21Cl2NO7S and a molecular weight of 490.36 g/mol. Its IUPAC name is 2-(4-methoxyphenoxy)ethyl 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name2-(4-methoxyphenoxy)ethyl 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate
PubChem CID2646099
Molecular FormulaC20H21Cl2NO7S
Molecular Weight490.36 g/mol
Exact Mass489.04
IUPAC Name2-(4-methoxyphenoxy)ethyl 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate
SMILESCOc1ccc(OCCOC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)cc1
InChIInChI=1S/C20H21Cl2NO7S/c1-27-14-2-4-15(5-3-14)29-10-11-30-20(24)16-12-19(18(22)13-17(16)21)31(25,26)23-6-8-28-9-7-23/h2-5,12-13H,6-11H2,1H3
InChIKeyQCLABUCHFAZEFP-UHFFFAOYSA-N
XLogP3.26
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.36
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenoxy)ethyl 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of 2-(4-methoxyphenoxy)ethyl 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate (CID 2646099) is 2-(4-methoxyphenoxy)ethyl 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for 2-(4-methoxyphenoxy)ethyl 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for 2-(4-methoxyphenoxy)ethyl 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate is COc1ccc(OCCOC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)cc1.
What is the InChIKey of 2-(4-methoxyphenoxy)ethyl 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate?
The InChIKey is QCLABUCHFAZEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2NO7S/c1-27-14-2-4-15(5-3-14)29-10-11-30-20(24)16-12-19(18(22)13-17(16)21)31(25,26)23-6-8-28-9-7-23/h2-5,12-13H,6-11H2,1H3.
What are the key properties of 2-(4-methoxyphenoxy)ethyl 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate?
2-(4-methoxyphenoxy)ethyl 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate has a molecular weight of 490.36 g/mol, XLogP of 3.26, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenoxy)ethyl 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 2646099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).