4-[2-[3-chloro-4-(2-hydroxy-3,3-dimethylbutoxy)phenyl]butan-2-yl]-2-methylbenzoic acid

C24H31ClO4 — CID 142901666

IUPAC4-[2-[3-chloro-4-(2-hydroxy-3,3-dimethylbutoxy)phenyl]butan-2-yl]-2-methylbenzoic acid
SMILESCCC(C)(c1ccc(C(=O)O)c(C)c1)c1ccc(OCC(O)C(C)(C)C)c(Cl)c1
InChIInChI=1S/C24H31ClO4/c1-7-24(6,16-8-10-18(22(27)28)15(2)12-16)17-9-11-20(19(25)13-17)29-14-21(26)23(3,4)5/h8-13,21,26H,7,14H2,1-6H3,(H,27,28)
InChIKeySIZQMWSIRMUNAM-UHFFFAOYSA-N
MW418.96 g/mol
LogP5.85
Rot. Bonds7

About 4-[2-[3-chloro-4-(2-hydroxy-3,3-dimethylbutoxy)phenyl]butan-2-yl]-2-methylbenzoic acid

4-[2-[3-chloro-4-(2-hydroxy-3,3-dimethylbutoxy)phenyl]butan-2-yl]-2-methylbenzoic acid (PubChem CID 142901666) has the molecular formula C24H31ClO4 and a molecular weight of 418.96 g/mol. Its IUPAC name is 4-[2-[3-chloro-4-(2-hydroxy-3,3-dimethylbutoxy)phenyl]butan-2-yl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[2-[3-chloro-4-(2-hydroxy-3,3-dimethylbutoxy)phenyl]butan-2-yl]-2-methylbenzoic acid
PubChem CID142901666
Molecular FormulaC24H31ClO4
Molecular Weight418.96 g/mol
Exact Mass418.19
IUPAC Name4-[2-[3-chloro-4-(2-hydroxy-3,3-dimethylbutoxy)phenyl]butan-2-yl]-2-methylbenzoic acid
SMILESCCC(C)(c1ccc(C(=O)O)c(C)c1)c1ccc(OCC(O)C(C)(C)C)c(Cl)c1
InChIInChI=1S/C24H31ClO4/c1-7-24(6,16-8-10-18(22(27)28)15(2)12-16)17-9-11-20(19(25)13-17)29-14-21(26)23(3,4)5/h8-13,21,26H,7,14H2,1-6H3,(H,27,28)
InChIKeySIZQMWSIRMUNAM-UHFFFAOYSA-N
XLogP5.85
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.96
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-chloro-4-(2-hydroxy-3,3-dimethylbutoxy)phenyl]butan-2-yl]-2-methylbenzoic acid?
The IUPAC name of 4-[2-[3-chloro-4-(2-hydroxy-3,3-dimethylbutoxy)phenyl]butan-2-yl]-2-methylbenzoic acid (CID 142901666) is 4-[2-[3-chloro-4-(2-hydroxy-3,3-dimethylbutoxy)phenyl]butan-2-yl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[2-[3-chloro-4-(2-hydroxy-3,3-dimethylbutoxy)phenyl]butan-2-yl]-2-methylbenzoic acid?
The canonical SMILES for 4-[2-[3-chloro-4-(2-hydroxy-3,3-dimethylbutoxy)phenyl]butan-2-yl]-2-methylbenzoic acid is CCC(C)(c1ccc(C(=O)O)c(C)c1)c1ccc(OCC(O)C(C)(C)C)c(Cl)c1.
What is the InChIKey of 4-[2-[3-chloro-4-(2-hydroxy-3,3-dimethylbutoxy)phenyl]butan-2-yl]-2-methylbenzoic acid?
The InChIKey is SIZQMWSIRMUNAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClO4/c1-7-24(6,16-8-10-18(22(27)28)15(2)12-16)17-9-11-20(19(25)13-17)29-14-21(26)23(3,4)5/h8-13,21,26H,7,14H2,1-6H3,(H,27,28).
What are the key properties of 4-[2-[3-chloro-4-(2-hydroxy-3,3-dimethylbutoxy)phenyl]butan-2-yl]-2-methylbenzoic acid?
4-[2-[3-chloro-4-(2-hydroxy-3,3-dimethylbutoxy)phenyl]butan-2-yl]-2-methylbenzoic acid has a molecular weight of 418.96 g/mol, XLogP of 5.85, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-chloro-4-(2-hydroxy-3,3-dimethylbutoxy)phenyl]butan-2-yl]-2-methylbenzoic acid is sourced from PubChem (CID 142901666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).