3-[4-[4-hydroxy-3-(1λ3-iodacyclohexa-2,4,6-trien-3-ylsulfonyl)phenoxy]anilino]-3-oxopropanoic acid

C20H16INO7S — CID 142087907

IUPAC3-[4-[4-hydroxy-3-(1λ3-iodacyclohexa-2,4,6-trien-3-ylsulfonyl)phenoxy]anilino]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)Nc1ccc(Oc2ccc(O)c(S(=O)(=O)C3=CI=CC=C3)c2)cc1
InChIInChI=1S/C20H16INO7S/c23-17-8-7-15(10-18(17)30(27,28)16-2-1-9-21-12-16)29-14-5-3-13(4-6-14)22-19(24)11-20(25)26/h1-10,12,23H,11H2,(H,22,24)(H,25,26)
InChIKeyXDKYJRCBDNAWPQ-UHFFFAOYSA-N
MW541.32 g/mol
LogP3.56
Rot. Bonds7

About 3-[4-[4-hydroxy-3-(1λ3-iodacyclohexa-2,4,6-trien-3-ylsulfonyl)phenoxy]anilino]-3-oxopropanoic acid

3-[4-[4-hydroxy-3-(1λ3-iodacyclohexa-2,4,6-trien-3-ylsulfonyl)phenoxy]anilino]-3-oxopropanoic acid (PubChem CID 142087907) has the molecular formula C20H16INO7S and a molecular weight of 541.32 g/mol. Its IUPAC name is 3-[4-[4-hydroxy-3-(1λ3-iodacyclohexa-2,4,6-trien-3-ylsulfonyl)phenoxy]anilino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[4-[4-hydroxy-3-(1λ3-iodacyclohexa-2,4,6-trien-3-ylsulfonyl)phenoxy]anilino]-3-oxopropanoic acid
PubChem CID142087907
Molecular FormulaC20H16INO7S
Molecular Weight541.32 g/mol
Exact Mass540.97
IUPAC Name3-[4-[4-hydroxy-3-(1λ3-iodacyclohexa-2,4,6-trien-3-ylsulfonyl)phenoxy]anilino]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)Nc1ccc(Oc2ccc(O)c(S(=O)(=O)C3=CI=CC=C3)c2)cc1
InChIInChI=1S/C20H16INO7S/c23-17-8-7-15(10-18(17)30(27,28)16-2-1-9-21-12-16)29-14-5-3-13(4-6-14)22-19(24)11-20(25)26/h1-10,12,23H,11H2,(H,22,24)(H,25,26)
InChIKeyXDKYJRCBDNAWPQ-UHFFFAOYSA-N
XLogP3.56
TPSA130.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.32
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[3-(cyclobutylmethylsulfonyl)-4-hydroxyphenoxy]-3-methylanilino]-3-oxopropanoic acid
CID 69259534
3-[4-[(7-hydroxy-2,3-dihydro-1H-inden-4-yl)oxy]anilino]-3-oxopropanoic acid
CID 20609130
3-[3,5-dichloro-4-[3-(cyclopentylmethylsulfonyl)-4-hydroxyphenoxy]anilino]-3-oxopropanoic acid
CID 69261317
3-[3,5-dichloro-4-[3-(cyclohexylsulfamoyl)-4-hydroxyphenoxy]anilino]-3-oxopropanoic acid
CID 22344955
methyl 3-[3,5-dichloro-4-[3-(4-fluorophenyl)sulfonyl-4-hydroxyphenoxy]anilino]-3-oxopropanoate
CID 11756696
3-(4-acetamidoanilino)-3-oxopropanoic acid
CID 55049633
4,5-diamino-N-(4-phenoxyphenyl)pentanamide
CID 74349728
5-[4-(4-aminophenoxy)anilino]-5-oxopentanoic acid
CID 18877669
[2-oxo-2-(4-phenoxyanilino)ethyl] 4-phenoxybenzoate
CID 17259515
2-phenoxy-N-[4-[3-[4-[(2-phenoxyacetyl)amino]phenoxy]phenoxy]phenyl]acetamide
CID 4227761
3-amino-6-oxo-6-(4-phenoxyanilino)hexanoic acid
CID 74349721
[2-oxo-2-(4-phenoxyanilino)ethyl] 4-hydroxybenzoate
CID 2387838

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-hydroxy-3-(1λ3-iodacyclohexa-2,4,6-trien-3-ylsulfonyl)phenoxy]anilino]-3-oxopropanoic acid?
The IUPAC name of 3-[4-[4-hydroxy-3-(1λ3-iodacyclohexa-2,4,6-trien-3-ylsulfonyl)phenoxy]anilino]-3-oxopropanoic acid (CID 142087907) is 3-[4-[4-hydroxy-3-(1λ3-iodacyclohexa-2,4,6-trien-3-ylsulfonyl)phenoxy]anilino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[4-[4-hydroxy-3-(1λ3-iodacyclohexa-2,4,6-trien-3-ylsulfonyl)phenoxy]anilino]-3-oxopropanoic acid?
The canonical SMILES for 3-[4-[4-hydroxy-3-(1λ3-iodacyclohexa-2,4,6-trien-3-ylsulfonyl)phenoxy]anilino]-3-oxopropanoic acid is O=C(O)CC(=O)Nc1ccc(Oc2ccc(O)c(S(=O)(=O)C3=CI=CC=C3)c2)cc1.
What is the InChIKey of 3-[4-[4-hydroxy-3-(1λ3-iodacyclohexa-2,4,6-trien-3-ylsulfonyl)phenoxy]anilino]-3-oxopropanoic acid?
The InChIKey is XDKYJRCBDNAWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16INO7S/c23-17-8-7-15(10-18(17)30(27,28)16-2-1-9-21-12-16)29-14-5-3-13(4-6-14)22-19(24)11-20(25)26/h1-10,12,23H,11H2,(H,22,24)(H,25,26).
What are the key properties of 3-[4-[4-hydroxy-3-(1λ3-iodacyclohexa-2,4,6-trien-3-ylsulfonyl)phenoxy]anilino]-3-oxopropanoic acid?
3-[4-[4-hydroxy-3-(1λ3-iodacyclohexa-2,4,6-trien-3-ylsulfonyl)phenoxy]anilino]-3-oxopropanoic acid has a molecular weight of 541.32 g/mol, XLogP of 3.56, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-hydroxy-3-(1λ3-iodacyclohexa-2,4,6-trien-3-ylsulfonyl)phenoxy]anilino]-3-oxopropanoic acid is sourced from PubChem (CID 142087907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).