bis(4-chlorophenyl) 2-(4-methoxyphenyl)propanedioate

C22H16Cl2O5 — CID 142461311

IUPACbis(4-chlorophenyl) 2-(4-methoxyphenyl)propanedioate
SMILESCOc1ccc(C(C(=O)Oc2ccc(Cl)cc2)C(=O)Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H16Cl2O5/c1-27-17-8-2-14(3-9-17)20(21(25)28-18-10-4-15(23)5-11-18)22(26)29-19-12-6-16(24)7-13-19/h2-13,20H,1H3
InChIKeyPYLCTIMEVDWREL-UHFFFAOYSA-N
MW431.27 g/mol
LogP5.30
Rot. Bonds6

About bis(4-chlorophenyl) 2-(4-methoxyphenyl)propanedioate

bis(4-chlorophenyl) 2-(4-methoxyphenyl)propanedioate (PubChem CID 142461311) has the molecular formula C22H16Cl2O5 and a molecular weight of 431.27 g/mol. Its IUPAC name is bis(4-chlorophenyl) 2-(4-methoxyphenyl)propanedioate.

Molecular Properties

Compound Namebis(4-chlorophenyl) 2-(4-methoxyphenyl)propanedioate
PubChem CID142461311
Molecular FormulaC22H16Cl2O5
Molecular Weight431.27 g/mol
Exact Mass430.04
IUPAC Namebis(4-chlorophenyl) 2-(4-methoxyphenyl)propanedioate
SMILESCOc1ccc(C(C(=O)Oc2ccc(Cl)cc2)C(=O)Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H16Cl2O5/c1-27-17-8-2-14(3-9-17)20(21(25)28-18-10-4-15(23)5-11-18)22(26)29-19-12-6-16(24)7-13-19/h2-13,20H,1H3
InChIKeyPYLCTIMEVDWREL-UHFFFAOYSA-N
XLogP5.30
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.27
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-chlorophenyl) 4-methoxybenzoate
CID 532395
phenyl 2-(4-chlorophenyl)-3-oxo-3-phenylpropanoate
CID 150624704
bis(4-methoxyphenyl) (2R,3R)-2,3-dihydroxybutanedioate
CID 89106310
dimethyl 2,5-bis(4-methoxyphenyl)-3,4-dioxohexanedioate
CID 11165893
(2R,3R)-3-(4-chlorophenyl)-3-hydroxy-1-(4-methoxyphenyl)-2-methylpropan-1-one
CID 102032206
2-bromo-1-(4-chlorophenyl)-2-(4-methoxyphenyl)ethanone
CID 59486536
2-O-(4-methoxyphenyl) 1-O-(4-propan-2-ylphenyl) benzene-1,2-dicarboxylate
CID 6426010
ethyl (2S)-2-(4-chlorophenyl)-2-(4-methoxyanilino)acetate
CID 134946729
(4-methoxyphenyl) N-(5-chloro-2-methoxyphenyl)carbamate
CID 3332616
(4-chlorophenyl)sulfanylmethyl 4-methoxybenzoate
CID 134113998
(4-chlorophenyl) 2-bromobutanoate
CID 54235424
[4-[1,2-dibromo-2-(4-chlorophenyl)ethyl]phenyl] acetate
CID 10622623

Frequently Asked Questions

What is the IUPAC name of bis(4-chlorophenyl) 2-(4-methoxyphenyl)propanedioate?
The IUPAC name of bis(4-chlorophenyl) 2-(4-methoxyphenyl)propanedioate (CID 142461311) is bis(4-chlorophenyl) 2-(4-methoxyphenyl)propanedioate.
What is the SMILES notation for bis(4-chlorophenyl) 2-(4-methoxyphenyl)propanedioate?
The canonical SMILES for bis(4-chlorophenyl) 2-(4-methoxyphenyl)propanedioate is COc1ccc(C(C(=O)Oc2ccc(Cl)cc2)C(=O)Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of bis(4-chlorophenyl) 2-(4-methoxyphenyl)propanedioate?
The InChIKey is PYLCTIMEVDWREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2O5/c1-27-17-8-2-14(3-9-17)20(21(25)28-18-10-4-15(23)5-11-18)22(26)29-19-12-6-16(24)7-13-19/h2-13,20H,1H3.
What are the key properties of bis(4-chlorophenyl) 2-(4-methoxyphenyl)propanedioate?
bis(4-chlorophenyl) 2-(4-methoxyphenyl)propanedioate has a molecular weight of 431.27 g/mol, XLogP of 5.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-chlorophenyl) 2-(4-methoxyphenyl)propanedioate is sourced from PubChem (CID 142461311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).