dimethyl 5-[2-(3-chlorophenoxy)propanoyloxy]benzene-1,3-dicarboxylate

C19H17ClO7 — CID 55341605

IUPACdimethyl 5-[2-(3-chlorophenoxy)propanoyloxy]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(OC(=O)C(C)Oc2cccc(Cl)c2)cc(C(=O)OC)c1
InChIInChI=1S/C19H17ClO7/c1-11(26-15-6-4-5-14(20)10-15)17(21)27-16-8-12(18(22)24-2)7-13(9-16)19(23)25-3/h4-11H,1-3H3
InChIKeyMBEPXLPQPKRYAB-UHFFFAOYSA-N
MW392.79 g/mol
LogP3.29
Rot. Bonds6

About dimethyl 5-[2-(3-chlorophenoxy)propanoyloxy]benzene-1,3-dicarboxylate

dimethyl 5-[2-(3-chlorophenoxy)propanoyloxy]benzene-1,3-dicarboxylate (PubChem CID 55341605) has the molecular formula C19H17ClO7 and a molecular weight of 392.79 g/mol. Its IUPAC name is dimethyl 5-[2-(3-chlorophenoxy)propanoyloxy]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[2-(3-chlorophenoxy)propanoyloxy]benzene-1,3-dicarboxylate
PubChem CID55341605
Molecular FormulaC19H17ClO7
Molecular Weight392.79 g/mol
Exact Mass392.07
IUPAC Namedimethyl 5-[2-(3-chlorophenoxy)propanoyloxy]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(OC(=O)C(C)Oc2cccc(Cl)c2)cc(C(=O)OC)c1
InChIInChI=1S/C19H17ClO7/c1-11(26-15-6-4-5-14(20)10-15)17(21)27-16-8-12(18(22)24-2)7-13(9-16)19(23)25-3/h4-11H,1-3H3
InChIKeyMBEPXLPQPKRYAB-UHFFFAOYSA-N
XLogP3.29
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.79
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[(2R)-2-(3-chlorophenoxy)propanoyl]amino]-4-methylbenzoate
CID 25496543
2-(3-chlorophenoxy)propanehydrazide
CID 2832641
(3R)-3-(3-chlorophenoxy)butan-2-one
CID 1489403
(3-chlorophenyl) 2-bromopropanoate
CID 87059196
methyl 4-[[2-(3-chlorophenoxy)propanoylhydrazinylidene]methyl]benzoate
CID 3636743
methyl 4-[(Z)-[[(2S)-2-(3-chlorophenoxy)propanoyl]hydrazinylidene]methyl]benzoate
CID 40542975
(2R)-2-(3-chlorophenoxy)-N-[2-[[(2R)-2-(3-chlorophenoxy)propanoyl]amino]ethyl]propanamide
CID 2165550
(4-chlorophenyl) 2-(3-aminophenoxy)propanoate
CID 133164899
methyl 4-[1-(3-chloroanilino)-1-oxopropan-2-yl]oxybenzoate
CID 78583530
methyl 4-[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]oxybenzoate
CID 7965118
methyl 3-[[(2S)-2-(3-chlorophenoxy)propanoyl]amino]thiophene-2-carboxylate
CID 898480
[(E)-[amino-(3,4-dimethoxyphenyl)methylidene]amino] (2S)-2-(3-chlorophenoxy)propanoate
CID 6343565

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[2-(3-chlorophenoxy)propanoyloxy]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[2-(3-chlorophenoxy)propanoyloxy]benzene-1,3-dicarboxylate (CID 55341605) is dimethyl 5-[2-(3-chlorophenoxy)propanoyloxy]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[2-(3-chlorophenoxy)propanoyloxy]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[2-(3-chlorophenoxy)propanoyloxy]benzene-1,3-dicarboxylate is COC(=O)c1cc(OC(=O)C(C)Oc2cccc(Cl)c2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[2-(3-chlorophenoxy)propanoyloxy]benzene-1,3-dicarboxylate?
The InChIKey is MBEPXLPQPKRYAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClO7/c1-11(26-15-6-4-5-14(20)10-15)17(21)27-16-8-12(18(22)24-2)7-13(9-16)19(23)25-3/h4-11H,1-3H3.
What are the key properties of dimethyl 5-[2-(3-chlorophenoxy)propanoyloxy]benzene-1,3-dicarboxylate?
dimethyl 5-[2-(3-chlorophenoxy)propanoyloxy]benzene-1,3-dicarboxylate has a molecular weight of 392.79 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[2-(3-chlorophenoxy)propanoyloxy]benzene-1,3-dicarboxylate is sourced from PubChem (CID 55341605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).