2-[4-(3-butan-2-yl-4-hydroxyphenoxy)-3,5-dichloro-N-(morpholine-4-carbonyl)anilino]acetic acid

C23H26Cl2N2O6 — CID 68753437

IUPAC2-[4-(3-butan-2-yl-4-hydroxyphenoxy)-3,5-dichloro-N-(morpholine-4-carbonyl)anilino]acetic acid
SMILESCCC(C)c1cc(Oc2c(Cl)cc(N(CC(=O)O)C(=O)N3CCOCC3)cc2Cl)ccc1O
InChIInChI=1S/C23H26Cl2N2O6/c1-3-14(2)17-12-16(4-5-20(17)28)33-22-18(24)10-15(11-19(22)25)27(13-21(29)30)23(31)26-6-8-32-9-7-26/h4-5,10-12,14,28H,3,6-9,13H2,1-2H3,(H,29,30)
InChIKeyANMSLFHPETUCSP-UHFFFAOYSA-N
MW497.38 g/mol
LogP5.35
Rot. Bonds7

About 2-[4-(3-butan-2-yl-4-hydroxyphenoxy)-3,5-dichloro-N-(morpholine-4-carbonyl)anilino]acetic acid

2-[4-(3-butan-2-yl-4-hydroxyphenoxy)-3,5-dichloro-N-(morpholine-4-carbonyl)anilino]acetic acid (PubChem CID 68753437) has the molecular formula C23H26Cl2N2O6 and a molecular weight of 497.38 g/mol. Its IUPAC name is 2-[4-(3-butan-2-yl-4-hydroxyphenoxy)-3,5-dichloro-N-(morpholine-4-carbonyl)anilino]acetic acid.

Molecular Properties

Compound Name2-[4-(3-butan-2-yl-4-hydroxyphenoxy)-3,5-dichloro-N-(morpholine-4-carbonyl)anilino]acetic acid
PubChem CID68753437
Molecular FormulaC23H26Cl2N2O6
Molecular Weight497.38 g/mol
Exact Mass496.12
IUPAC Name2-[4-(3-butan-2-yl-4-hydroxyphenoxy)-3,5-dichloro-N-(morpholine-4-carbonyl)anilino]acetic acid
SMILESCCC(C)c1cc(Oc2c(Cl)cc(N(CC(=O)O)C(=O)N3CCOCC3)cc2Cl)ccc1O
InChIInChI=1S/C23H26Cl2N2O6/c1-3-14(2)17-12-16(4-5-20(17)28)33-22-18(24)10-15(11-19(22)25)27(13-21(29)30)23(31)26-6-8-32-9-7-26/h4-5,10-12,14,28H,3,6-9,13H2,1-2H3,(H,29,30)
InChIKeyANMSLFHPETUCSP-UHFFFAOYSA-N
XLogP5.35
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.38
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-(3-butan-2-yl-4-hydroxyphenoxy)-3,5-dichloro-N-(morpholine-4-carbonyl)anilino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-butan-2-yl-4-hydroxyphenoxy)-3,5-dichloro-N-(morpholine-4-carbonyl)anilino]acetic acid?
The IUPAC name of 2-[4-(3-butan-2-yl-4-hydroxyphenoxy)-3,5-dichloro-N-(morpholine-4-carbonyl)anilino]acetic acid (CID 68753437) is 2-[4-(3-butan-2-yl-4-hydroxyphenoxy)-3,5-dichloro-N-(morpholine-4-carbonyl)anilino]acetic acid.
What is the SMILES notation for 2-[4-(3-butan-2-yl-4-hydroxyphenoxy)-3,5-dichloro-N-(morpholine-4-carbonyl)anilino]acetic acid?
The canonical SMILES for 2-[4-(3-butan-2-yl-4-hydroxyphenoxy)-3,5-dichloro-N-(morpholine-4-carbonyl)anilino]acetic acid is CCC(C)c1cc(Oc2c(Cl)cc(N(CC(=O)O)C(=O)N3CCOCC3)cc2Cl)ccc1O.
What is the InChIKey of 2-[4-(3-butan-2-yl-4-hydroxyphenoxy)-3,5-dichloro-N-(morpholine-4-carbonyl)anilino]acetic acid?
The InChIKey is ANMSLFHPETUCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2N2O6/c1-3-14(2)17-12-16(4-5-20(17)28)33-22-18(24)10-15(11-19(22)25)27(13-21(29)30)23(31)26-6-8-32-9-7-26/h4-5,10-12,14,28H,3,6-9,13H2,1-2H3,(H,29,30).
What are the key properties of 2-[4-(3-butan-2-yl-4-hydroxyphenoxy)-3,5-dichloro-N-(morpholine-4-carbonyl)anilino]acetic acid?
2-[4-(3-butan-2-yl-4-hydroxyphenoxy)-3,5-dichloro-N-(morpholine-4-carbonyl)anilino]acetic acid has a molecular weight of 497.38 g/mol, XLogP of 5.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-butan-2-yl-4-hydroxyphenoxy)-3,5-dichloro-N-(morpholine-4-carbonyl)anilino]acetic acid is sourced from PubChem (CID 68753437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).