bis(4-chlorophenyl) 2-methoxybenzene-1,3-dicarboxylate

C21H14Cl2O5 — CID 141451535

IUPACbis(4-chlorophenyl) 2-methoxybenzene-1,3-dicarboxylate
SMILESCOc1c(C(=O)Oc2ccc(Cl)cc2)cccc1C(=O)Oc1ccc(Cl)cc1
InChIInChI=1S/C21H14Cl2O5/c1-26-19-17(20(24)27-15-9-5-13(22)6-10-15)3-2-4-18(19)21(25)28-16-11-7-14(23)8-12-16/h2-12H,1H3
InChIKeyKJIOUXRXYKBYGT-UHFFFAOYSA-N
MW417.24 g/mol
LogP5.44
Rot. Bonds5

About bis(4-chlorophenyl) 2-methoxybenzene-1,3-dicarboxylate

bis(4-chlorophenyl) 2-methoxybenzene-1,3-dicarboxylate (PubChem CID 141451535) has the molecular formula C21H14Cl2O5 and a molecular weight of 417.24 g/mol. Its IUPAC name is bis(4-chlorophenyl) 2-methoxybenzene-1,3-dicarboxylate.

Molecular Properties

Compound Namebis(4-chlorophenyl) 2-methoxybenzene-1,3-dicarboxylate
PubChem CID141451535
Molecular FormulaC21H14Cl2O5
Molecular Weight417.24 g/mol
Exact Mass416.02
IUPAC Namebis(4-chlorophenyl) 2-methoxybenzene-1,3-dicarboxylate
SMILESCOc1c(C(=O)Oc2ccc(Cl)cc2)cccc1C(=O)Oc1ccc(Cl)cc1
InChIInChI=1S/C21H14Cl2O5/c1-26-19-17(20(24)27-15-9-5-13(22)6-10-15)3-2-4-18(19)21(25)28-16-11-7-14(23)8-12-16/h2-12H,1H3
InChIKeyKJIOUXRXYKBYGT-UHFFFAOYSA-N
XLogP5.44
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.24
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

phenyl 3-hydroxy-2-methoxybenzoate
CID 69024035
(4-chlorophenyl) 4-methoxybenzoate
CID 532395
(4-chlorophenyl) 2-(trifluoromethyl)benzoate
CID 532424
(4-methoxyphenyl) 1H-indole-4-carboxylate
CID 150869217
methyl 4-(4-chlorobenzoyl)oxybenzoate
CID 4943503
(4-chlorophenyl) 1,3-benzodioxole-4-carboxylate
CID 55861825
(4-chlorophenyl) 2-nitrobenzoate
CID 914136
(4-chlorophenyl) 3-chlorobenzoate
CID 23011218
2-O-(4-methoxyphenyl) 1-O-(4-propan-2-ylphenyl) benzene-1,2-dicarboxylate
CID 6426010
2-methoxy-3-(2,3,4,5,6-pentafluorophenoxy)carbonylbenzoic acid
CID 162703095
(4-chlorophenyl) acetate
CID 13410
[4-(2-fluorobenzoyl)oxyphenyl] 2-fluorobenzoate
CID 579414

Frequently Asked Questions

What is the IUPAC name of bis(4-chlorophenyl) 2-methoxybenzene-1,3-dicarboxylate?
The IUPAC name of bis(4-chlorophenyl) 2-methoxybenzene-1,3-dicarboxylate (CID 141451535) is bis(4-chlorophenyl) 2-methoxybenzene-1,3-dicarboxylate.
What is the SMILES notation for bis(4-chlorophenyl) 2-methoxybenzene-1,3-dicarboxylate?
The canonical SMILES for bis(4-chlorophenyl) 2-methoxybenzene-1,3-dicarboxylate is COc1c(C(=O)Oc2ccc(Cl)cc2)cccc1C(=O)Oc1ccc(Cl)cc1.
What is the InChIKey of bis(4-chlorophenyl) 2-methoxybenzene-1,3-dicarboxylate?
The InChIKey is KJIOUXRXYKBYGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2O5/c1-26-19-17(20(24)27-15-9-5-13(22)6-10-15)3-2-4-18(19)21(25)28-16-11-7-14(23)8-12-16/h2-12H,1H3.
What are the key properties of bis(4-chlorophenyl) 2-methoxybenzene-1,3-dicarboxylate?
bis(4-chlorophenyl) 2-methoxybenzene-1,3-dicarboxylate has a molecular weight of 417.24 g/mol, XLogP of 5.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-chlorophenyl) 2-methoxybenzene-1,3-dicarboxylate is sourced from PubChem (CID 141451535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).