2-[4-[2-[hydroxy-(4-methylphenyl)methyl]-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid

C26H28O5 — CID 70142207

IUPAC2-[4-[2-[hydroxy-(4-methylphenyl)methyl]-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid
SMILESCOc1cc(C(O)c2ccc(C)cc2)c(Oc2ccc(CC(=O)O)cc2)cc1C(C)C
InChIInChI=1S/C26H28O5/c1-16(2)21-14-24(31-20-11-7-18(8-12-20)13-25(27)28)22(15-23(21)30-4)26(29)19-9-5-17(3)6-10-19/h5-12,14-16,26,29H,13H2,1-4H3,(H,27,28)
InChIKeyLCTWKCUNZBKFPH-UHFFFAOYSA-N
MW420.51 g/mol
LogP5.63
Rot. Bonds8

About 2-[4-[2-[hydroxy-(4-methylphenyl)methyl]-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid

2-[4-[2-[hydroxy-(4-methylphenyl)methyl]-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid (PubChem CID 70142207) has the molecular formula C26H28O5 and a molecular weight of 420.51 g/mol. Its IUPAC name is 2-[4-[2-[hydroxy-(4-methylphenyl)methyl]-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[hydroxy-(4-methylphenyl)methyl]-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid
PubChem CID70142207
Molecular FormulaC26H28O5
Molecular Weight420.51 g/mol
Exact Mass420.19
IUPAC Name2-[4-[2-[hydroxy-(4-methylphenyl)methyl]-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid
SMILESCOc1cc(C(O)c2ccc(C)cc2)c(Oc2ccc(CC(=O)O)cc2)cc1C(C)C
InChIInChI=1S/C26H28O5/c1-16(2)21-14-24(31-20-11-7-18(8-12-20)13-25(27)28)22(15-23(21)30-4)26(29)19-9-5-17(3)6-10-19/h5-12,14-16,26,29H,13H2,1-4H3,(H,27,28)
InChIKeyLCTWKCUNZBKFPH-UHFFFAOYSA-N
XLogP5.63
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.51
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[hydroxy-(4-methylphenyl)methyl]-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid?
The IUPAC name of 2-[4-[2-[hydroxy-(4-methylphenyl)methyl]-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid (CID 70142207) is 2-[4-[2-[hydroxy-(4-methylphenyl)methyl]-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[2-[hydroxy-(4-methylphenyl)methyl]-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid?
The canonical SMILES for 2-[4-[2-[hydroxy-(4-methylphenyl)methyl]-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid is COc1cc(C(O)c2ccc(C)cc2)c(Oc2ccc(CC(=O)O)cc2)cc1C(C)C.
What is the InChIKey of 2-[4-[2-[hydroxy-(4-methylphenyl)methyl]-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid?
The InChIKey is LCTWKCUNZBKFPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O5/c1-16(2)21-14-24(31-20-11-7-18(8-12-20)13-25(27)28)22(15-23(21)30-4)26(29)19-9-5-17(3)6-10-19/h5-12,14-16,26,29H,13H2,1-4H3,(H,27,28).
What are the key properties of 2-[4-[2-[hydroxy-(4-methylphenyl)methyl]-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid?
2-[4-[2-[hydroxy-(4-methylphenyl)methyl]-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid has a molecular weight of 420.51 g/mol, XLogP of 5.63, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[hydroxy-(4-methylphenyl)methyl]-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid is sourced from PubChem (CID 70142207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).