dimethyl 2-[8-[4-chloro-2-(2,4-dichlorophenyl)phenyl]-2-hydroxyoctyl]-2-hydroxybutanedioate

C26H31Cl3O6 — CID 10792660

IUPACdimethyl 2-[8-[4-chloro-2-(2,4-dichlorophenyl)phenyl]-2-hydroxyoctyl]-2-hydroxybutanedioate
SMILESCOC(=O)CC(O)(CC(O)CCCCCCc1ccc(Cl)cc1-c1ccc(Cl)cc1Cl)C(=O)OC
InChIInChI=1S/C26H31Cl3O6/c1-34-24(31)16-26(33,25(32)35-2)15-20(30)8-6-4-3-5-7-17-9-10-18(27)13-22(17)21-12-11-19(28)14-23(21)29/h9-14,20,30,33H,3-8,15-16H2,1-2H3
InChIKeyYURRNBNANPMMPN-UHFFFAOYSA-N
MW545.89 g/mol
LogP6.03
Rot. Bonds13

About dimethyl 2-[8-[4-chloro-2-(2,4-dichlorophenyl)phenyl]-2-hydroxyoctyl]-2-hydroxybutanedioate

dimethyl 2-[8-[4-chloro-2-(2,4-dichlorophenyl)phenyl]-2-hydroxyoctyl]-2-hydroxybutanedioate (PubChem CID 10792660) has the molecular formula C26H31Cl3O6 and a molecular weight of 545.89 g/mol. Its IUPAC name is dimethyl 2-[8-[4-chloro-2-(2,4-dichlorophenyl)phenyl]-2-hydroxyoctyl]-2-hydroxybutanedioate.

Molecular Properties

Compound Namedimethyl 2-[8-[4-chloro-2-(2,4-dichlorophenyl)phenyl]-2-hydroxyoctyl]-2-hydroxybutanedioate
PubChem CID10792660
Molecular FormulaC26H31Cl3O6
Molecular Weight545.89 g/mol
Exact Mass544.12
IUPAC Namedimethyl 2-[8-[4-chloro-2-(2,4-dichlorophenyl)phenyl]-2-hydroxyoctyl]-2-hydroxybutanedioate
SMILESCOC(=O)CC(O)(CC(O)CCCCCCc1ccc(Cl)cc1-c1ccc(Cl)cc1Cl)C(=O)OC
InChIInChI=1S/C26H31Cl3O6/c1-34-24(31)16-26(33,25(32)35-2)15-20(30)8-6-4-3-5-7-17-9-10-18(27)13-22(17)21-12-11-19(28)14-23(21)29/h9-14,20,30,33H,3-8,15-16H2,1-2H3
InChIKeyYURRNBNANPMMPN-UHFFFAOYSA-N
XLogP6.03
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.89
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (2R)-2-[(1S)-9-(2,4-dichlorophenyl)-1-hydroxynonyl]-2-hydroxybutanedioate
CID 10647166
(2R,4S)-10-(2,4-dichlorophenyl)-2,4-dihydroxy-2-[(1R)-1-hydroxyethyl]decanoic acid
CID 57320867
methyl 5-amino-5-(2,4-dichlorophenyl)-3,3-dimethylpentanoate
CID 62933676
2-[6-(2,4-dichlorophenyl)hexylsulfanylmethyl]-2-hydroxybutanedioic acid
CID 10597619
(2R)-2-[(2S)-7-(3-chlorocarbazol-9-yl)-2-hydroxyheptyl]-2-hydroxybutanedioic acid
CID 71449783
2-amino-N-[2-(2,4-dichlorophenyl)ethyl]-4-methoxybutanamide
CID 55080863
methyl 5-(4-chloroanilino)-5-(2,4-dichlorophenyl)pentanoate
CID 58957005
methyl 2-[[2-(2,4-dichlorophenyl)acetyl]amino]-2-methylpropanoate
CID 30876031
methyl 3-cyano-4-[6-(2,4-dichloro-6-phenylphenyl)hexylsulfanyl]-3-hydroxybutanoate
CID 10576689
methyl 3-[5-chloro-2-(hydroxymethyl)phenyl]sulfanylpropanoate
CID 114865525
4-(2,4-dichlorophenyl)butane-1,2-diol
CID 57073476
(2S)-2-[3-(2,4-dichlorophenyl)propylsulfanylmethyl]-2-hydroxybutanedioic acid
CID 102000554

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[8-[4-chloro-2-(2,4-dichlorophenyl)phenyl]-2-hydroxyoctyl]-2-hydroxybutanedioate?
The IUPAC name of dimethyl 2-[8-[4-chloro-2-(2,4-dichlorophenyl)phenyl]-2-hydroxyoctyl]-2-hydroxybutanedioate (CID 10792660) is dimethyl 2-[8-[4-chloro-2-(2,4-dichlorophenyl)phenyl]-2-hydroxyoctyl]-2-hydroxybutanedioate.
What is the SMILES notation for dimethyl 2-[8-[4-chloro-2-(2,4-dichlorophenyl)phenyl]-2-hydroxyoctyl]-2-hydroxybutanedioate?
The canonical SMILES for dimethyl 2-[8-[4-chloro-2-(2,4-dichlorophenyl)phenyl]-2-hydroxyoctyl]-2-hydroxybutanedioate is COC(=O)CC(O)(CC(O)CCCCCCc1ccc(Cl)cc1-c1ccc(Cl)cc1Cl)C(=O)OC.
What is the InChIKey of dimethyl 2-[8-[4-chloro-2-(2,4-dichlorophenyl)phenyl]-2-hydroxyoctyl]-2-hydroxybutanedioate?
The InChIKey is YURRNBNANPMMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31Cl3O6/c1-34-24(31)16-26(33,25(32)35-2)15-20(30)8-6-4-3-5-7-17-9-10-18(27)13-22(17)21-12-11-19(28)14-23(21)29/h9-14,20,30,33H,3-8,15-16H2,1-2H3.
What are the key properties of dimethyl 2-[8-[4-chloro-2-(2,4-dichlorophenyl)phenyl]-2-hydroxyoctyl]-2-hydroxybutanedioate?
dimethyl 2-[8-[4-chloro-2-(2,4-dichlorophenyl)phenyl]-2-hydroxyoctyl]-2-hydroxybutanedioate has a molecular weight of 545.89 g/mol, XLogP of 6.03, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[8-[4-chloro-2-(2,4-dichlorophenyl)phenyl]-2-hydroxyoctyl]-2-hydroxybutanedioate is sourced from PubChem (CID 10792660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).