3-[3,5-dichloro-4-[4-hydroxy-3-(1-iodopropan-2-yl)phenoxy]-2-methylanilino]-3-oxopropanoic acid

C19H18Cl2INO5 — CID 22662666

IUPAC3-[3,5-dichloro-4-[4-hydroxy-3-(1-iodopropan-2-yl)phenoxy]-2-methylanilino]-3-oxopropanoic acid
SMILESCc1c(NC(=O)CC(=O)O)cc(Cl)c(Oc2ccc(O)c(C(C)CI)c2)c1Cl
InChIInChI=1S/C19H18Cl2INO5/c1-9(8-22)12-5-11(3-4-15(12)24)28-19-13(20)6-14(10(2)18(19)21)23-16(25)7-17(26)27/h3-6,9,24H,7-8H2,1-2H3,(H,23,25)(H,26,27)
InChIKeyHROWOJGYIZEOSC-UHFFFAOYSA-N
MW538.17 g/mol
LogP5.75
Rot. Bonds7

About 3-[3,5-dichloro-4-[4-hydroxy-3-(1-iodopropan-2-yl)phenoxy]-2-methylanilino]-3-oxopropanoic acid

3-[3,5-dichloro-4-[4-hydroxy-3-(1-iodopropan-2-yl)phenoxy]-2-methylanilino]-3-oxopropanoic acid (PubChem CID 22662666) has the molecular formula C19H18Cl2INO5 and a molecular weight of 538.17 g/mol. Its IUPAC name is 3-[3,5-dichloro-4-[4-hydroxy-3-(1-iodopropan-2-yl)phenoxy]-2-methylanilino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[3,5-dichloro-4-[4-hydroxy-3-(1-iodopropan-2-yl)phenoxy]-2-methylanilino]-3-oxopropanoic acid
PubChem CID22662666
Molecular FormulaC19H18Cl2INO5
Molecular Weight538.17 g/mol
Exact Mass536.96
IUPAC Name3-[3,5-dichloro-4-[4-hydroxy-3-(1-iodopropan-2-yl)phenoxy]-2-methylanilino]-3-oxopropanoic acid
SMILESCc1c(NC(=O)CC(=O)O)cc(Cl)c(Oc2ccc(O)c(C(C)CI)c2)c1Cl
InChIInChI=1S/C19H18Cl2INO5/c1-9(8-22)12-5-11(3-4-15(12)24)28-19-13(20)6-14(10(2)18(19)21)23-16(25)7-17(26)27/h3-6,9,24H,7-8H2,1-2H3,(H,23,25)(H,26,27)
InChIKeyHROWOJGYIZEOSC-UHFFFAOYSA-N
XLogP5.75
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.17
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dichloro-4-[4-hydroxy-3-(1-iodopropan-2-yl)phenoxy]-2-methylanilino]-3-oxopropanoic acid?
The IUPAC name of 3-[3,5-dichloro-4-[4-hydroxy-3-(1-iodopropan-2-yl)phenoxy]-2-methylanilino]-3-oxopropanoic acid (CID 22662666) is 3-[3,5-dichloro-4-[4-hydroxy-3-(1-iodopropan-2-yl)phenoxy]-2-methylanilino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[3,5-dichloro-4-[4-hydroxy-3-(1-iodopropan-2-yl)phenoxy]-2-methylanilino]-3-oxopropanoic acid?
The canonical SMILES for 3-[3,5-dichloro-4-[4-hydroxy-3-(1-iodopropan-2-yl)phenoxy]-2-methylanilino]-3-oxopropanoic acid is Cc1c(NC(=O)CC(=O)O)cc(Cl)c(Oc2ccc(O)c(C(C)CI)c2)c1Cl.
What is the InChIKey of 3-[3,5-dichloro-4-[4-hydroxy-3-(1-iodopropan-2-yl)phenoxy]-2-methylanilino]-3-oxopropanoic acid?
The InChIKey is HROWOJGYIZEOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2INO5/c1-9(8-22)12-5-11(3-4-15(12)24)28-19-13(20)6-14(10(2)18(19)21)23-16(25)7-17(26)27/h3-6,9,24H,7-8H2,1-2H3,(H,23,25)(H,26,27).
What are the key properties of 3-[3,5-dichloro-4-[4-hydroxy-3-(1-iodopropan-2-yl)phenoxy]-2-methylanilino]-3-oxopropanoic acid?
3-[3,5-dichloro-4-[4-hydroxy-3-(1-iodopropan-2-yl)phenoxy]-2-methylanilino]-3-oxopropanoic acid has a molecular weight of 538.17 g/mol, XLogP of 5.75, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dichloro-4-[4-hydroxy-3-(1-iodopropan-2-yl)phenoxy]-2-methylanilino]-3-oxopropanoic acid is sourced from PubChem (CID 22662666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).