2-[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]-3-phenylpropanoic acid

C24H23Cl2NO4 — CID 10049882

IUPAC2-[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]-3-phenylpropanoic acid
SMILESCC(C)c1cc(Oc2c(Cl)cc(NC(Cc3ccccc3)C(=O)O)cc2Cl)ccc1O
InChIInChI=1S/C24H23Cl2NO4/c1-14(2)18-13-17(8-9-22(18)28)31-23-19(25)11-16(12-20(23)26)27-21(24(29)30)10-15-6-4-3-5-7-15/h3-9,11-14,21,27-28H,10H2,1-2H3,(H,29,30)
InChIKeyNGBYTDSMUBIEGS-UHFFFAOYSA-N
MW460.36 g/mol
LogP6.72
Rot. Bonds8

About 2-[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]-3-phenylpropanoic acid

2-[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]-3-phenylpropanoic acid (PubChem CID 10049882) has the molecular formula C24H23Cl2NO4 and a molecular weight of 460.36 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]-3-phenylpropanoic acid
PubChem CID10049882
Molecular FormulaC24H23Cl2NO4
Molecular Weight460.36 g/mol
Exact Mass459.10
IUPAC Name2-[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]-3-phenylpropanoic acid
SMILESCC(C)c1cc(Oc2c(Cl)cc(NC(Cc3ccccc3)C(=O)O)cc2Cl)ccc1O
InChIInChI=1S/C24H23Cl2NO4/c1-14(2)18-13-17(8-9-22(18)28)31-23-19(25)11-16(12-20(23)26)27-21(24(29)30)10-15-6-4-3-5-7-15/h3-9,11-14,21,27-28H,10H2,1-2H3,(H,29,30)
InChIKeyNGBYTDSMUBIEGS-UHFFFAOYSA-N
XLogP6.72
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.36
LogP ≤ 56.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]-3-phenylpropanoic acid?
The IUPAC name of 2-[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]-3-phenylpropanoic acid (CID 10049882) is 2-[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]-3-phenylpropanoic acid is CC(C)c1cc(Oc2c(Cl)cc(NC(Cc3ccccc3)C(=O)O)cc2Cl)ccc1O.
What is the InChIKey of 2-[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]-3-phenylpropanoic acid?
The InChIKey is NGBYTDSMUBIEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2NO4/c1-14(2)18-13-17(8-9-22(18)28)31-23-19(25)11-16(12-20(23)26)27-21(24(29)30)10-15-6-4-3-5-7-15/h3-9,11-14,21,27-28H,10H2,1-2H3,(H,29,30).
What are the key properties of 2-[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]-3-phenylpropanoic acid?
2-[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]-3-phenylpropanoic acid has a molecular weight of 460.36 g/mol, XLogP of 6.72, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]-3-phenylpropanoic acid is sourced from PubChem (CID 10049882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).