4,4-bis(3-chloro-4-hydroxy-5-methylphenyl)pentanoic acid

C19H20Cl2O4 — CID 154090179

IUPAC4,4-bis(3-chloro-4-hydroxy-5-methylphenyl)pentanoic acid
SMILESCc1cc(C(C)(CCC(=O)O)c2cc(C)c(O)c(Cl)c2)cc(Cl)c1O
InChIInChI=1S/C19H20Cl2O4/c1-10-6-12(8-14(20)17(10)24)19(3,5-4-16(22)23)13-7-11(2)18(25)15(21)9-13/h6-9,24-25H,4-5H2,1-3H3,(H,22,23)
InChIKeyZUJVRXQXTFHBJX-UHFFFAOYSA-N
MW383.27 g/mol
LogP5.19
Rot. Bonds5

About 4,4-bis(3-chloro-4-hydroxy-5-methylphenyl)pentanoic acid

4,4-bis(3-chloro-4-hydroxy-5-methylphenyl)pentanoic acid (PubChem CID 154090179) has the molecular formula C19H20Cl2O4 and a molecular weight of 383.27 g/mol. Its IUPAC name is 4,4-bis(3-chloro-4-hydroxy-5-methylphenyl)pentanoic acid.

Molecular Properties

Compound Name4,4-bis(3-chloro-4-hydroxy-5-methylphenyl)pentanoic acid
PubChem CID154090179
Molecular FormulaC19H20Cl2O4
Molecular Weight383.27 g/mol
Exact Mass382.07
IUPAC Name4,4-bis(3-chloro-4-hydroxy-5-methylphenyl)pentanoic acid
SMILESCc1cc(C(C)(CCC(=O)O)c2cc(C)c(O)c(Cl)c2)cc(Cl)c1O
InChIInChI=1S/C19H20Cl2O4/c1-10-6-12(8-14(20)17(10)24)19(3,5-4-16(22)23)13-7-11(2)18(25)15(21)9-13/h6-9,24-25H,4-5H2,1-3H3,(H,22,23)
InChIKeyZUJVRXQXTFHBJX-UHFFFAOYSA-N
XLogP5.19
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.27
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4-bis(3-chloro-4-hydroxy-5-methylphenyl)pentanoic acid?
The IUPAC name of 4,4-bis(3-chloro-4-hydroxy-5-methylphenyl)pentanoic acid (CID 154090179) is 4,4-bis(3-chloro-4-hydroxy-5-methylphenyl)pentanoic acid.
What is the SMILES notation for 4,4-bis(3-chloro-4-hydroxy-5-methylphenyl)pentanoic acid?
The canonical SMILES for 4,4-bis(3-chloro-4-hydroxy-5-methylphenyl)pentanoic acid is Cc1cc(C(C)(CCC(=O)O)c2cc(C)c(O)c(Cl)c2)cc(Cl)c1O.
What is the InChIKey of 4,4-bis(3-chloro-4-hydroxy-5-methylphenyl)pentanoic acid?
The InChIKey is ZUJVRXQXTFHBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2O4/c1-10-6-12(8-14(20)17(10)24)19(3,5-4-16(22)23)13-7-11(2)18(25)15(21)9-13/h6-9,24-25H,4-5H2,1-3H3,(H,22,23).
What are the key properties of 4,4-bis(3-chloro-4-hydroxy-5-methylphenyl)pentanoic acid?
4,4-bis(3-chloro-4-hydroxy-5-methylphenyl)pentanoic acid has a molecular weight of 383.27 g/mol, XLogP of 5.19, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(3-chloro-4-hydroxy-5-methylphenyl)pentanoic acid is sourced from PubChem (CID 154090179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).