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

C17H17Cl2NO4 — CID 10044626

IUPAC2-[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]acetic acid
SMILESCC(C)c1cc(Oc2c(Cl)cc(NCC(=O)O)cc2Cl)ccc1O
InChIInChI=1S/C17H17Cl2NO4/c1-9(2)12-7-11(3-4-15(12)21)24-17-13(18)5-10(6-14(17)19)20-8-16(22)23/h3-7,9,20-21H,8H2,1-2H3,(H,22,23)
InChIKeyCTNFCDIJTMBRPS-UHFFFAOYSA-N
MW370.23 g/mol
LogP5.11
Rot. Bonds6

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

2-[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]acetic acid (PubChem CID 10044626) has the molecular formula C17H17Cl2NO4 and a molecular weight of 370.23 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]acetic acid.

Molecular Properties

Compound Name2-[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]acetic acid
PubChem CID10044626
Molecular FormulaC17H17Cl2NO4
Molecular Weight370.23 g/mol
Exact Mass369.05
IUPAC Name2-[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]acetic acid
SMILESCC(C)c1cc(Oc2c(Cl)cc(NCC(=O)O)cc2Cl)ccc1O
InChIInChI=1S/C17H17Cl2NO4/c1-9(2)12-7-11(3-4-15(12)21)24-17-13(18)5-10(6-14(17)19)20-8-16(22)23/h3-7,9,20-21H,8H2,1-2H3,(H,22,23)
InChIKeyCTNFCDIJTMBRPS-UHFFFAOYSA-N
XLogP5.11
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.23
LogP ≤ 55.11
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]acetic acid?
The IUPAC name of 2-[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]acetic acid (CID 10044626) is 2-[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]acetic acid.
What is the SMILES notation for 2-[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]acetic acid?
The canonical SMILES for 2-[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]acetic acid is CC(C)c1cc(Oc2c(Cl)cc(NCC(=O)O)cc2Cl)ccc1O.
What is the InChIKey of 2-[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]acetic acid?
The InChIKey is CTNFCDIJTMBRPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2NO4/c1-9(2)12-7-11(3-4-15(12)21)24-17-13(18)5-10(6-14(17)19)20-8-16(22)23/h3-7,9,20-21H,8H2,1-2H3,(H,22,23).
What are the key properties of 2-[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]acetic acid?
2-[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)anilino]acetic acid has a molecular weight of 370.23 g/mol, XLogP of 5.11, 6 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]acetic acid is sourced from PubChem (CID 10044626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).