2,2-bis[(2-chlorophenyl)methyl]hexanedioate

C20H18Cl2O4-2 — CID 22677243

IUPAC2,2-bis[(2-chlorophenyl)methyl]hexanedioate
SMILESO=C([O-])CCCC(Cc1ccccc1Cl)(Cc1ccccc1Cl)C(=O)[O-]
InChIInChI=1S/C20H20Cl2O4/c21-16-8-3-1-6-14(16)12-20(19(25)26,11-5-10-18(23)24)13-15-7-2-4-9-17(15)22/h1-4,6-9H,5,10-13H2,(H,23,24)(H,25,26)/p-2
InChIKeyGQSPWPRABKPKJC-UHFFFAOYSA-L
MW393.27 g/mol
LogP2.44
Rot. Bonds9

About 2,2-bis[(2-chlorophenyl)methyl]hexanedioate

2,2-bis[(2-chlorophenyl)methyl]hexanedioate (PubChem CID 22677243) has the molecular formula C20H18Cl2O4-2 and a molecular weight of 393.27 g/mol. Its IUPAC name is 2,2-bis[(2-chlorophenyl)methyl]hexanedioate.

Molecular Properties

Compound Name2,2-bis[(2-chlorophenyl)methyl]hexanedioate
PubChem CID22677243
Molecular FormulaC20H18Cl2O4-2
Molecular Weight393.27 g/mol
Exact Mass392.06
IUPAC Name2,2-bis[(2-chlorophenyl)methyl]hexanedioate
SMILESO=C([O-])CCCC(Cc1ccccc1Cl)(Cc1ccccc1Cl)C(=O)[O-]
InChIInChI=1S/C20H20Cl2O4/c21-16-8-3-1-6-14(16)12-20(19(25)26,11-5-10-18(23)24)13-15-7-2-4-9-17(15)22/h1-4,6-9H,5,10-13H2,(H,23,24)(H,25,26)/p-2
InChIKeyGQSPWPRABKPKJC-UHFFFAOYSA-L
XLogP2.44
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.27
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

bis(2-ethylhexyl)tin(2+);2,2-dibenzylhexanedioate
CID 21188288
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2-[(2-chlorophenyl)methyl]-2-fluoropropanedioic acid
CID 122239702
1,2-dichloro-3-(2-chlorophenyl)propan-2-ol
CID 142071563
4-[(2-chlorobenzoyl)amino]butanoate
CID 7024884
sodium 2-(2,6-dichlorophenyl)acetate
CID 153409108
5-(2-chlorophenyl)-4-oxopentanoic acid
CID 66338254
6-amino-1-(2-chlorophenyl)hexan-2-one
CID 116572051
8-[(2-chlorophenyl)methyl]-9-oxo-8-phenyldecanoic acid
CID 154097298
2-(2-chlorophenyl)acetic acid;sulfuric acid
CID 158269272
calcium bis(4-phenylbutanoate)
CID 11187721
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CID 7009706

Frequently Asked Questions

What is the IUPAC name of 2,2-bis[(2-chlorophenyl)methyl]hexanedioate?
The IUPAC name of 2,2-bis[(2-chlorophenyl)methyl]hexanedioate (CID 22677243) is 2,2-bis[(2-chlorophenyl)methyl]hexanedioate.
What is the SMILES notation for 2,2-bis[(2-chlorophenyl)methyl]hexanedioate?
The canonical SMILES for 2,2-bis[(2-chlorophenyl)methyl]hexanedioate is O=C([O-])CCCC(Cc1ccccc1Cl)(Cc1ccccc1Cl)C(=O)[O-].
What is the InChIKey of 2,2-bis[(2-chlorophenyl)methyl]hexanedioate?
The InChIKey is GQSPWPRABKPKJC-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H20Cl2O4/c21-16-8-3-1-6-14(16)12-20(19(25)26,11-5-10-18(23)24)13-15-7-2-4-9-17(15)22/h1-4,6-9H,5,10-13H2,(H,23,24)(H,25,26)/p-2.
What are the key properties of 2,2-bis[(2-chlorophenyl)methyl]hexanedioate?
2,2-bis[(2-chlorophenyl)methyl]hexanedioate has a molecular weight of 393.27 g/mol, XLogP of 2.44, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[(2-chlorophenyl)methyl]hexanedioate is sourced from PubChem (CID 22677243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).