4-[2-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]propan-2-yl]-2-hydroxybenzoic acid

C24H23ClO5 — CID 67746394

IUPAC4-[2-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]propan-2-yl]-2-hydroxybenzoic acid
SMILESCC(C)(c1ccc(OCCOc2ccc(Cl)cc2)cc1)c1ccc(C(=O)O)c(O)c1
InChIInChI=1S/C24H23ClO5/c1-24(2,17-5-12-21(23(27)28)22(26)15-17)16-3-8-19(9-4-16)29-13-14-30-20-10-6-18(25)7-11-20/h3-12,15,26H,13-14H2,1-2H3,(H,27,28)
InChIKeyVTUDVZIXCYKBCM-UHFFFAOYSA-N
MW426.90 g/mol
LogP5.53
Rot. Bonds8

About 4-[2-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]propan-2-yl]-2-hydroxybenzoic acid

4-[2-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]propan-2-yl]-2-hydroxybenzoic acid (PubChem CID 67746394) has the molecular formula C24H23ClO5 and a molecular weight of 426.90 g/mol. Its IUPAC name is 4-[2-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]propan-2-yl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[2-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]propan-2-yl]-2-hydroxybenzoic acid
PubChem CID67746394
Molecular FormulaC24H23ClO5
Molecular Weight426.90 g/mol
Exact Mass426.12
IUPAC Name4-[2-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]propan-2-yl]-2-hydroxybenzoic acid
SMILESCC(C)(c1ccc(OCCOc2ccc(Cl)cc2)cc1)c1ccc(C(=O)O)c(O)c1
InChIInChI=1S/C24H23ClO5/c1-24(2,17-5-12-21(23(27)28)22(26)15-17)16-3-8-19(9-4-16)29-13-14-30-20-10-6-18(25)7-11-20/h3-12,15,26H,13-14H2,1-2H3,(H,27,28)
InChIKeyVTUDVZIXCYKBCM-UHFFFAOYSA-N
XLogP5.53
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.90
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(4-chlorophenoxy)ethoxy]-2-hydroxybenzoic acid
CID 19857045
2-hydroxy-4-[2-(4-methylphenoxy)ethoxy]benzoic acid
CID 14177358
2-hydroxy-4-[2-(4-propan-2-ylphenoxy)ethoxy]benzoic acid
CID 19857055
4-[3-(4-carboxy-3-hydroxyphenoxy)propoxy]-2-hydroxybenzoic acid
CID 71341364
4-(2-aminoethoxy)-2-hydroxybenzoic acid
CID 18506511
2-(4-tert-butylphenoxy)-2-[4-[3-(4-chlorophenoxy)propoxy]phenyl]propanoic acid
CID 22761096
2-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]-2-[3-(dimethylamino)phenoxy]propanoic acid
CID 22761156
5-[2-(4-chlorophenoxy)ethyl-methylamino]-2-hydroxybenzoic acid
CID 23651697
2-hydroxy-4-(8-phenoxyoctoxy)benzoic acid;zinc
CID 70268719
3-tert-butyl-2-hydroxybenzoic acid;2-hydroxy-4-[2-(4-methoxyphenoxy)ethoxy]benzoic acid
CID 161441578
3-[2-(4-chlorophenoxy)ethoxy]-4-methoxybenzoic acid
CID 20988525
2-hydroxy-4-[2-(4-hydroxy-2-methylphenoxy)ethoxy]benzoic acid
CID 67375658

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]propan-2-yl]-2-hydroxybenzoic acid?
The IUPAC name of 4-[2-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]propan-2-yl]-2-hydroxybenzoic acid (CID 67746394) is 4-[2-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]propan-2-yl]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[2-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]propan-2-yl]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[2-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]propan-2-yl]-2-hydroxybenzoic acid is CC(C)(c1ccc(OCCOc2ccc(Cl)cc2)cc1)c1ccc(C(=O)O)c(O)c1.
What is the InChIKey of 4-[2-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]propan-2-yl]-2-hydroxybenzoic acid?
The InChIKey is VTUDVZIXCYKBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClO5/c1-24(2,17-5-12-21(23(27)28)22(26)15-17)16-3-8-19(9-4-16)29-13-14-30-20-10-6-18(25)7-11-20/h3-12,15,26H,13-14H2,1-2H3,(H,27,28).
What are the key properties of 4-[2-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]propan-2-yl]-2-hydroxybenzoic acid?
4-[2-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]propan-2-yl]-2-hydroxybenzoic acid has a molecular weight of 426.90 g/mol, XLogP of 5.53, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[2-(4-chlorophenoxy)ethoxy]phenyl]propan-2-yl]-2-hydroxybenzoic acid is sourced from PubChem (CID 67746394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).