dimethyl 2-[2-(2-chlorophenoxy)propanoylamino]benzene-1,4-dicarboxylate

C19H18ClNO6 — CID 5004355

IUPACdimethyl 2-[2-(2-chlorophenoxy)propanoylamino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)C(C)Oc2ccccc2Cl)c1
InChIInChI=1S/C19H18ClNO6/c1-11(27-16-7-5-4-6-14(16)20)17(22)21-15-10-12(18(23)25-2)8-9-13(15)19(24)26-3/h4-11H,1-3H3,(H,21,22)
InChIKeyJYCIUPQOWQQBLL-UHFFFAOYSA-N
MW391.81 g/mol
LogP3.32
Rot. Bonds6

About dimethyl 2-[2-(2-chlorophenoxy)propanoylamino]benzene-1,4-dicarboxylate

dimethyl 2-[2-(2-chlorophenoxy)propanoylamino]benzene-1,4-dicarboxylate (PubChem CID 5004355) has the molecular formula C19H18ClNO6 and a molecular weight of 391.81 g/mol. Its IUPAC name is dimethyl 2-[2-(2-chlorophenoxy)propanoylamino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[2-(2-chlorophenoxy)propanoylamino]benzene-1,4-dicarboxylate
PubChem CID5004355
Molecular FormulaC19H18ClNO6
Molecular Weight391.81 g/mol
Exact Mass391.08
IUPAC Namedimethyl 2-[2-(2-chlorophenoxy)propanoylamino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)C(C)Oc2ccccc2Cl)c1
InChIInChI=1S/C19H18ClNO6/c1-11(27-16-7-5-4-6-14(16)20)17(22)21-15-10-12(18(23)25-2)8-9-13(15)19(24)26-3/h4-11H,1-3H3,(H,21,22)
InChIKeyJYCIUPQOWQQBLL-UHFFFAOYSA-N
XLogP3.32
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.81
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 2-[[(2R)-2-(4-chloro-2-methylphenoxy)propanoyl]amino]benzene-1,4-dicarboxylate
CID 1358412
methyl 4-chloro-3-[[(2S)-2-(2-methylphenoxy)propanoyl]amino]benzoate
CID 38018063
dimethyl 2-[[(2S)-2-(2,3,5-trimethylphenoxy)propanoyl]amino]benzene-1,4-dicarboxylate
CID 92683584
methyl 2-[2-(2,4,5-trichlorophenoxy)propanoylamino]benzoate
CID 4645599
methyl 2-[2-(2,4-dichlorophenoxy)propanoylamino]benzoate
CID 2807434
methyl 4-chloro-3-[[(2S)-2-phenoxypropanoyl]amino]benzoate
CID 1041019
methyl 3-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-4-methylbenzoate
CID 2122611
methyl 3-[[4-[2-(2-chlorophenoxy)propanoylamino]phenyl]carbamothioylcarbamoyl]benzoate
CID 43888145
2-(2-chlorophenoxy)-N-(2,5-dimethylphenyl)propanamide
CID 4931956
dimethyl 2-[[(2R)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propanoyl]amino]benzene-1,4-dicarboxylate
CID 100593851
methyl 4-chloro-3-[[(2R)-2-(4-methoxyphenoxy)propanoyl]amino]benzoate
CID 98667710
dimethyl 2-(2-phenylsulfanylpropanoylamino)benzene-1,4-dicarboxylate
CID 2957921

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[2-(2-chlorophenoxy)propanoylamino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[2-(2-chlorophenoxy)propanoylamino]benzene-1,4-dicarboxylate (CID 5004355) is dimethyl 2-[2-(2-chlorophenoxy)propanoylamino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[2-(2-chlorophenoxy)propanoylamino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[2-(2-chlorophenoxy)propanoylamino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)C(C)Oc2ccccc2Cl)c1.
What is the InChIKey of dimethyl 2-[2-(2-chlorophenoxy)propanoylamino]benzene-1,4-dicarboxylate?
The InChIKey is JYCIUPQOWQQBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO6/c1-11(27-16-7-5-4-6-14(16)20)17(22)21-15-10-12(18(23)25-2)8-9-13(15)19(24)26-3/h4-11H,1-3H3,(H,21,22).
What are the key properties of dimethyl 2-[2-(2-chlorophenoxy)propanoylamino]benzene-1,4-dicarboxylate?
dimethyl 2-[2-(2-chlorophenoxy)propanoylamino]benzene-1,4-dicarboxylate has a molecular weight of 391.81 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[2-(2-chlorophenoxy)propanoylamino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 5004355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).