2-[3-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4-hydroxyphenyl]acetic acid

C18H18ClNO5 — CID 108764184

IUPAC2-[3-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4-hydroxyphenyl]acetic acid
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1cc(CC(=O)O)ccc1O
InChIInChI=1S/C18H18ClNO5/c1-18(2,25-13-6-4-12(19)5-7-13)17(24)20-14-9-11(10-16(22)23)3-8-15(14)21/h3-9,21H,10H2,1-2H3,(H,20,24)(H,22,23)
InChIKeyPZEXSOWZGGOFFE-UHFFFAOYSA-N
MW363.80 g/mol
LogP3.47
Rot. Bonds6

About 2-[3-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4-hydroxyphenyl]acetic acid

2-[3-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4-hydroxyphenyl]acetic acid (PubChem CID 108764184) has the molecular formula C18H18ClNO5 and a molecular weight of 363.80 g/mol. Its IUPAC name is 2-[3-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4-hydroxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4-hydroxyphenyl]acetic acid
PubChem CID108764184
Molecular FormulaC18H18ClNO5
Molecular Weight363.80 g/mol
Exact Mass363.09
IUPAC Name2-[3-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4-hydroxyphenyl]acetic acid
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1cc(CC(=O)O)ccc1O
InChIInChI=1S/C18H18ClNO5/c1-18(2,25-13-6-4-12(19)5-7-13)17(24)20-14-9-11(10-16(22)23)3-8-15(14)21/h3-9,21H,10H2,1-2H3,(H,20,24)(H,22,23)
InChIKeyPZEXSOWZGGOFFE-UHFFFAOYSA-N
XLogP3.47
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.80
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4-hydroxyphenyl]acetic acid?
The IUPAC name of 2-[3-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4-hydroxyphenyl]acetic acid (CID 108764184) is 2-[3-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4-hydroxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4-hydroxyphenyl]acetic acid?
The canonical SMILES for 2-[3-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4-hydroxyphenyl]acetic acid is CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1cc(CC(=O)O)ccc1O.
What is the InChIKey of 2-[3-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4-hydroxyphenyl]acetic acid?
The InChIKey is PZEXSOWZGGOFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO5/c1-18(2,25-13-6-4-12(19)5-7-13)17(24)20-14-9-11(10-16(22)23)3-8-15(14)21/h3-9,21H,10H2,1-2H3,(H,20,24)(H,22,23).
What are the key properties of 2-[3-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4-hydroxyphenyl]acetic acid?
2-[3-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4-hydroxyphenyl]acetic acid has a molecular weight of 363.80 g/mol, XLogP of 3.47, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-4-hydroxyphenyl]acetic acid is sourced from PubChem (CID 108764184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).