dimethyl 5-[(2R)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]oxybenzene-1,3-dicarboxylate

C19H15ClO7 — CID 9456461

IUPACdimethyl 5-[(2R)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]oxybenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(OC(=O)[C@H]2Cc3cc(Cl)ccc3O2)cc(C(=O)OC)c1
InChIInChI=1S/C19H15ClO7/c1-24-17(21)11-5-12(18(22)25-2)8-14(7-11)26-19(23)16-9-10-6-13(20)3-4-15(10)27-16/h3-8,16H,9H2,1-2H3/t16-/m1/s1
InChIKeyKOEHSMVHGFLEAL-MRXNPFEDSA-N
MW390.78 g/mol
LogP2.82
Rot. Bonds4

About dimethyl 5-[(2R)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]oxybenzene-1,3-dicarboxylate

dimethyl 5-[(2R)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]oxybenzene-1,3-dicarboxylate (PubChem CID 9456461) has the molecular formula C19H15ClO7 and a molecular weight of 390.78 g/mol. Its IUPAC name is dimethyl 5-[(2R)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]oxybenzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[(2R)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]oxybenzene-1,3-dicarboxylate
PubChem CID9456461
Molecular FormulaC19H15ClO7
Molecular Weight390.78 g/mol
Exact Mass390.05
IUPAC Namedimethyl 5-[(2R)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]oxybenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(OC(=O)[C@H]2Cc3cc(Cl)ccc3O2)cc(C(=O)OC)c1
InChIInChI=1S/C19H15ClO7/c1-24-17(21)11-5-12(18(22)25-2)8-14(7-11)26-19(23)16-9-10-6-13(20)3-4-15(10)27-16/h3-8,16H,9H2,1-2H3/t16-/m1/s1
InChIKeyKOEHSMVHGFLEAL-MRXNPFEDSA-N
XLogP2.82
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.78
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[(2R)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]oxybenzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[(2R)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]oxybenzene-1,3-dicarboxylate (CID 9456461) is dimethyl 5-[(2R)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]oxybenzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[(2R)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]oxybenzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[(2R)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]oxybenzene-1,3-dicarboxylate is COC(=O)c1cc(OC(=O)[C@H]2Cc3cc(Cl)ccc3O2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[(2R)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]oxybenzene-1,3-dicarboxylate?
The InChIKey is KOEHSMVHGFLEAL-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H15ClO7/c1-24-17(21)11-5-12(18(22)25-2)8-14(7-11)26-19(23)16-9-10-6-13(20)3-4-15(10)27-16/h3-8,16H,9H2,1-2H3/t16-/m1/s1.
What are the key properties of dimethyl 5-[(2R)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]oxybenzene-1,3-dicarboxylate?
dimethyl 5-[(2R)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]oxybenzene-1,3-dicarboxylate has a molecular weight of 390.78 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[(2R)-5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl]oxybenzene-1,3-dicarboxylate is sourced from PubChem (CID 9456461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).