2,4-bis(3,5-dichloro-4-hydroxyphenyl)-3,3-dimethylpentanedioic acid

C19H16Cl4O6 — CID 70600870

IUPAC2,4-bis(3,5-dichloro-4-hydroxyphenyl)-3,3-dimethylpentanedioic acid
SMILESCC(C)(C(C(=O)O)c1cc(Cl)c(O)c(Cl)c1)C(C(=O)O)c1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C19H16Cl4O6/c1-19(2,13(17(26)27)7-3-9(20)15(24)10(21)4-7)14(18(28)29)8-5-11(22)16(25)12(23)6-8/h3-6,13-14,24-25H,1-2H3,(H,26,27)(H,28,29)
InChIKeyBWKQWDCCNVMUNI-UHFFFAOYSA-N
MW482.14 g/mol
LogP5.77
Rot. Bonds6

About 2,4-bis(3,5-dichloro-4-hydroxyphenyl)-3,3-dimethylpentanedioic acid

2,4-bis(3,5-dichloro-4-hydroxyphenyl)-3,3-dimethylpentanedioic acid (PubChem CID 70600870) has the molecular formula C19H16Cl4O6 and a molecular weight of 482.14 g/mol. Its IUPAC name is 2,4-bis(3,5-dichloro-4-hydroxyphenyl)-3,3-dimethylpentanedioic acid.

Molecular Properties

Compound Name2,4-bis(3,5-dichloro-4-hydroxyphenyl)-3,3-dimethylpentanedioic acid
PubChem CID70600870
Molecular FormulaC19H16Cl4O6
Molecular Weight482.14 g/mol
Exact Mass479.97
IUPAC Name2,4-bis(3,5-dichloro-4-hydroxyphenyl)-3,3-dimethylpentanedioic acid
SMILESCC(C)(C(C(=O)O)c1cc(Cl)c(O)c(Cl)c1)C(C(=O)O)c1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C19H16Cl4O6/c1-19(2,13(17(26)27)7-3-9(20)15(24)10(21)4-7)14(18(28)29)8-5-11(22)16(25)12(23)6-8/h3-6,13-14,24-25H,1-2H3,(H,26,27)(H,28,29)
InChIKeyBWKQWDCCNVMUNI-UHFFFAOYSA-N
XLogP5.77
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.14
LogP ≤ 55.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis(3,5-dichloro-4-hydroxyphenyl)-3,3-dimethylpentanedioic acid?
The IUPAC name of 2,4-bis(3,5-dichloro-4-hydroxyphenyl)-3,3-dimethylpentanedioic acid (CID 70600870) is 2,4-bis(3,5-dichloro-4-hydroxyphenyl)-3,3-dimethylpentanedioic acid.
What is the SMILES notation for 2,4-bis(3,5-dichloro-4-hydroxyphenyl)-3,3-dimethylpentanedioic acid?
The canonical SMILES for 2,4-bis(3,5-dichloro-4-hydroxyphenyl)-3,3-dimethylpentanedioic acid is CC(C)(C(C(=O)O)c1cc(Cl)c(O)c(Cl)c1)C(C(=O)O)c1cc(Cl)c(O)c(Cl)c1.
What is the InChIKey of 2,4-bis(3,5-dichloro-4-hydroxyphenyl)-3,3-dimethylpentanedioic acid?
The InChIKey is BWKQWDCCNVMUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl4O6/c1-19(2,13(17(26)27)7-3-9(20)15(24)10(21)4-7)14(18(28)29)8-5-11(22)16(25)12(23)6-8/h3-6,13-14,24-25H,1-2H3,(H,26,27)(H,28,29).
What are the key properties of 2,4-bis(3,5-dichloro-4-hydroxyphenyl)-3,3-dimethylpentanedioic acid?
2,4-bis(3,5-dichloro-4-hydroxyphenyl)-3,3-dimethylpentanedioic acid has a molecular weight of 482.14 g/mol, XLogP of 5.77, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(3,5-dichloro-4-hydroxyphenyl)-3,3-dimethylpentanedioic acid is sourced from PubChem (CID 70600870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).