3-[3,5-dichloro-4-[3-[cyclooctyl(methyl)carbamoyl]-4-hydroxyphenoxy]anilino]-3-oxopropanoic acid

C25H28Cl2N2O6 — CID 22344945

IUPAC3-[3,5-dichloro-4-[3-[cyclooctyl(methyl)carbamoyl]-4-hydroxyphenoxy]anilino]-3-oxopropanoic acid
SMILESCN(C(=O)c1cc(Oc2c(Cl)cc(NC(=O)CC(=O)O)cc2Cl)ccc1O)C1CCCCCCC1
InChIInChI=1S/C25H28Cl2N2O6/c1-29(16-7-5-3-2-4-6-8-16)25(34)18-13-17(9-10-21(18)30)35-24-19(26)11-15(12-20(24)27)28-22(31)14-23(32)33/h9-13,16,30H,2-8,14H2,1H3,(H,28,31)(H,32,33)
InChIKeySFRHIMQSIDWQPP-UHFFFAOYSA-N
MW523.41 g/mol
LogP6.09
Rot. Bonds7

About 3-[3,5-dichloro-4-[3-[cyclooctyl(methyl)carbamoyl]-4-hydroxyphenoxy]anilino]-3-oxopropanoic acid

3-[3,5-dichloro-4-[3-[cyclooctyl(methyl)carbamoyl]-4-hydroxyphenoxy]anilino]-3-oxopropanoic acid (PubChem CID 22344945) has the molecular formula C25H28Cl2N2O6 and a molecular weight of 523.41 g/mol. Its IUPAC name is 3-[3,5-dichloro-4-[3-[cyclooctyl(methyl)carbamoyl]-4-hydroxyphenoxy]anilino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[3,5-dichloro-4-[3-[cyclooctyl(methyl)carbamoyl]-4-hydroxyphenoxy]anilino]-3-oxopropanoic acid
PubChem CID22344945
Molecular FormulaC25H28Cl2N2O6
Molecular Weight523.41 g/mol
Exact Mass522.13
IUPAC Name3-[3,5-dichloro-4-[3-[cyclooctyl(methyl)carbamoyl]-4-hydroxyphenoxy]anilino]-3-oxopropanoic acid
SMILESCN(C(=O)c1cc(Oc2c(Cl)cc(NC(=O)CC(=O)O)cc2Cl)ccc1O)C1CCCCCCC1
InChIInChI=1S/C25H28Cl2N2O6/c1-29(16-7-5-3-2-4-6-8-16)25(34)18-13-17(9-10-21(18)30)35-24-19(26)11-15(12-20(24)27)28-22(31)14-23(32)33/h9-13,16,30H,2-8,14H2,1H3,(H,28,31)(H,32,33)
InChIKeySFRHIMQSIDWQPP-UHFFFAOYSA-N
XLogP6.09
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.41
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dichloro-4-[3-[cyclooctyl(methyl)carbamoyl]-4-hydroxyphenoxy]anilino]-3-oxopropanoic acid?
The IUPAC name of 3-[3,5-dichloro-4-[3-[cyclooctyl(methyl)carbamoyl]-4-hydroxyphenoxy]anilino]-3-oxopropanoic acid (CID 22344945) is 3-[3,5-dichloro-4-[3-[cyclooctyl(methyl)carbamoyl]-4-hydroxyphenoxy]anilino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[3,5-dichloro-4-[3-[cyclooctyl(methyl)carbamoyl]-4-hydroxyphenoxy]anilino]-3-oxopropanoic acid?
The canonical SMILES for 3-[3,5-dichloro-4-[3-[cyclooctyl(methyl)carbamoyl]-4-hydroxyphenoxy]anilino]-3-oxopropanoic acid is CN(C(=O)c1cc(Oc2c(Cl)cc(NC(=O)CC(=O)O)cc2Cl)ccc1O)C1CCCCCCC1.
What is the InChIKey of 3-[3,5-dichloro-4-[3-[cyclooctyl(methyl)carbamoyl]-4-hydroxyphenoxy]anilino]-3-oxopropanoic acid?
The InChIKey is SFRHIMQSIDWQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Cl2N2O6/c1-29(16-7-5-3-2-4-6-8-16)25(34)18-13-17(9-10-21(18)30)35-24-19(26)11-15(12-20(24)27)28-22(31)14-23(32)33/h9-13,16,30H,2-8,14H2,1H3,(H,28,31)(H,32,33).
What are the key properties of 3-[3,5-dichloro-4-[3-[cyclooctyl(methyl)carbamoyl]-4-hydroxyphenoxy]anilino]-3-oxopropanoic acid?
3-[3,5-dichloro-4-[3-[cyclooctyl(methyl)carbamoyl]-4-hydroxyphenoxy]anilino]-3-oxopropanoic acid has a molecular weight of 523.41 g/mol, XLogP of 6.09, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dichloro-4-[3-[cyclooctyl(methyl)carbamoyl]-4-hydroxyphenoxy]anilino]-3-oxopropanoic acid is sourced from PubChem (CID 22344945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).