3-[4-(4-acetyloxy-3-methyl-5-propan-2-ylphenoxy)-2,3,5-trichloroanilino]-3-oxopropanoic acid

C21H20Cl3NO6 — CID 59678436

IUPAC3-[4-(4-acetyloxy-3-methyl-5-propan-2-ylphenoxy)-2,3,5-trichloroanilino]-3-oxopropanoic acid
SMILESCC(=O)Oc1c(C)cc(Oc2c(Cl)cc(NC(=O)CC(=O)O)c(Cl)c2Cl)cc1C(C)C
InChIInChI=1S/C21H20Cl3NO6/c1-9(2)13-6-12(5-10(3)20(13)30-11(4)26)31-21-14(22)7-15(18(23)19(21)24)25-16(27)8-17(28)29/h5-7,9H,8H2,1-4H3,(H,25,27)(H,28,29)
InChIKeyHUVXWXHTBROKBR-UHFFFAOYSA-N
MW488.75 g/mol
LogP6.21
Rot. Bonds7

About 3-[4-(4-acetyloxy-3-methyl-5-propan-2-ylphenoxy)-2,3,5-trichloroanilino]-3-oxopropanoic acid

3-[4-(4-acetyloxy-3-methyl-5-propan-2-ylphenoxy)-2,3,5-trichloroanilino]-3-oxopropanoic acid (PubChem CID 59678436) has the molecular formula C21H20Cl3NO6 and a molecular weight of 488.75 g/mol. Its IUPAC name is 3-[4-(4-acetyloxy-3-methyl-5-propan-2-ylphenoxy)-2,3,5-trichloroanilino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[4-(4-acetyloxy-3-methyl-5-propan-2-ylphenoxy)-2,3,5-trichloroanilino]-3-oxopropanoic acid
PubChem CID59678436
Molecular FormulaC21H20Cl3NO6
Molecular Weight488.75 g/mol
Exact Mass487.04
IUPAC Name3-[4-(4-acetyloxy-3-methyl-5-propan-2-ylphenoxy)-2,3,5-trichloroanilino]-3-oxopropanoic acid
SMILESCC(=O)Oc1c(C)cc(Oc2c(Cl)cc(NC(=O)CC(=O)O)c(Cl)c2Cl)cc1C(C)C
InChIInChI=1S/C21H20Cl3NO6/c1-9(2)13-6-12(5-10(3)20(13)30-11(4)26)31-21-14(22)7-15(18(23)19(21)24)25-16(27)8-17(28)29/h5-7,9H,8H2,1-4H3,(H,25,27)(H,28,29)
InChIKeyHUVXWXHTBROKBR-UHFFFAOYSA-N
XLogP6.21
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.75
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-acetyloxy-3-methyl-5-propan-2-ylphenoxy)-2,3,5-trichloroanilino]-3-oxopropanoic acid?
The IUPAC name of 3-[4-(4-acetyloxy-3-methyl-5-propan-2-ylphenoxy)-2,3,5-trichloroanilino]-3-oxopropanoic acid (CID 59678436) is 3-[4-(4-acetyloxy-3-methyl-5-propan-2-ylphenoxy)-2,3,5-trichloroanilino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[4-(4-acetyloxy-3-methyl-5-propan-2-ylphenoxy)-2,3,5-trichloroanilino]-3-oxopropanoic acid?
The canonical SMILES for 3-[4-(4-acetyloxy-3-methyl-5-propan-2-ylphenoxy)-2,3,5-trichloroanilino]-3-oxopropanoic acid is CC(=O)Oc1c(C)cc(Oc2c(Cl)cc(NC(=O)CC(=O)O)c(Cl)c2Cl)cc1C(C)C.
What is the InChIKey of 3-[4-(4-acetyloxy-3-methyl-5-propan-2-ylphenoxy)-2,3,5-trichloroanilino]-3-oxopropanoic acid?
The InChIKey is HUVXWXHTBROKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl3NO6/c1-9(2)13-6-12(5-10(3)20(13)30-11(4)26)31-21-14(22)7-15(18(23)19(21)24)25-16(27)8-17(28)29/h5-7,9H,8H2,1-4H3,(H,25,27)(H,28,29).
What are the key properties of 3-[4-(4-acetyloxy-3-methyl-5-propan-2-ylphenoxy)-2,3,5-trichloroanilino]-3-oxopropanoic acid?
3-[4-(4-acetyloxy-3-methyl-5-propan-2-ylphenoxy)-2,3,5-trichloroanilino]-3-oxopropanoic acid has a molecular weight of 488.75 g/mol, XLogP of 6.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-acetyloxy-3-methyl-5-propan-2-ylphenoxy)-2,3,5-trichloroanilino]-3-oxopropanoic acid is sourced from PubChem (CID 59678436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).