dimethyl 5-[2-(4-chloro-2-methylphenoxy)propanoylamino]benzene-1,3-dicarboxylate

C20H20ClNO6 — CID 2862436

IUPACdimethyl 5-[2-(4-chloro-2-methylphenoxy)propanoylamino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)C(C)Oc2ccc(Cl)cc2C)cc(C(=O)OC)c1
InChIInChI=1S/C20H20ClNO6/c1-11-7-15(21)5-6-17(11)28-12(2)18(23)22-16-9-13(19(24)26-3)8-14(10-16)20(25)27-4/h5-10,12H,1-4H3,(H,22,23)
InChIKeyFWLNTQLKUVBRJB-UHFFFAOYSA-N
MW405.83 g/mol
LogP3.63
Rot. Bonds6

About dimethyl 5-[2-(4-chloro-2-methylphenoxy)propanoylamino]benzene-1,3-dicarboxylate

dimethyl 5-[2-(4-chloro-2-methylphenoxy)propanoylamino]benzene-1,3-dicarboxylate (PubChem CID 2862436) has the molecular formula C20H20ClNO6 and a molecular weight of 405.83 g/mol. Its IUPAC name is dimethyl 5-[2-(4-chloro-2-methylphenoxy)propanoylamino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[2-(4-chloro-2-methylphenoxy)propanoylamino]benzene-1,3-dicarboxylate
PubChem CID2862436
Molecular FormulaC20H20ClNO6
Molecular Weight405.83 g/mol
Exact Mass405.10
IUPAC Namedimethyl 5-[2-(4-chloro-2-methylphenoxy)propanoylamino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)C(C)Oc2ccc(Cl)cc2C)cc(C(=O)OC)c1
InChIInChI=1S/C20H20ClNO6/c1-11-7-15(21)5-6-17(11)28-12(2)18(23)22-16-9-13(19(24)26-3)8-14(10-16)20(25)27-4/h5-10,12H,1-4H3,(H,22,23)
InChIKeyFWLNTQLKUVBRJB-UHFFFAOYSA-N
XLogP3.63
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.83
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[[(2S)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]benzoate
CID 723990
(2R)-2-(4-chloro-2-methylphenoxy)-N-phenylpropanamide
CID 723976
(2R)-2-(4-chloro-2-methylphenoxy)-N-(3-chlorophenyl)propanamide
CID 874173
dimethyl 2-[[(2R)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]benzene-1,4-dicarboxylate
CID 1358412
2-(4-chloro-2-methylphenoxy)-N-(3,4-difluorophenyl)propanamide
CID 2932686
ethyl 3-[2-(4-chloro-2-methylphenoxy)propanoylamino]benzoate
CID 2788090
(2R)-N-(3-bromophenyl)-2-(4-chloro-2-methylphenoxy)propanamide
CID 1009322
(2R)-N-(3-chloro-4-fluorophenyl)-2-(4-chloro-2-methylphenoxy)propanamide
CID 2683063
(2S)-2-(4-chloro-2-methylphenoxy)-N-(2,5-dichlorophenyl)propanamide
CID 1371714
2-(4-chloro-2-methylphenoxy)-N-(4-chloro-2-methylphenyl)propanamide
CID 2791540
dimethyl 5-[[(2S)-2-(2,3-dimethylphenoxy)propanoyl]amino]benzene-1,3-dicarboxylate
CID 28982159
methyl 4-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]benzoate
CID 1010111

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[2-(4-chloro-2-methylphenoxy)propanoylamino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[2-(4-chloro-2-methylphenoxy)propanoylamino]benzene-1,3-dicarboxylate (CID 2862436) is dimethyl 5-[2-(4-chloro-2-methylphenoxy)propanoylamino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[2-(4-chloro-2-methylphenoxy)propanoylamino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[2-(4-chloro-2-methylphenoxy)propanoylamino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)C(C)Oc2ccc(Cl)cc2C)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[2-(4-chloro-2-methylphenoxy)propanoylamino]benzene-1,3-dicarboxylate?
The InChIKey is FWLNTQLKUVBRJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO6/c1-11-7-15(21)5-6-17(11)28-12(2)18(23)22-16-9-13(19(24)26-3)8-14(10-16)20(25)27-4/h5-10,12H,1-4H3,(H,22,23).
What are the key properties of dimethyl 5-[2-(4-chloro-2-methylphenoxy)propanoylamino]benzene-1,3-dicarboxylate?
dimethyl 5-[2-(4-chloro-2-methylphenoxy)propanoylamino]benzene-1,3-dicarboxylate has a molecular weight of 405.83 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[2-(4-chloro-2-methylphenoxy)propanoylamino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 2862436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).