2-[4-(4-chlorophenoxy)anilino]-2-phenylindene-1,3-dione

C27H18ClNO3 — CID 3108917

IUPAC2-[4-(4-chlorophenoxy)anilino]-2-phenylindene-1,3-dione
SMILESO=C1c2ccccc2C(=O)C1(Nc1ccc(Oc2ccc(Cl)cc2)cc1)c1ccccc1
InChIInChI=1S/C27H18ClNO3/c28-19-10-14-21(15-11-19)32-22-16-12-20(13-17-22)29-27(18-6-2-1-3-7-18)25(30)23-8-4-5-9-24(23)26(27)31/h1-17,29H
InChIKeyZQBDDHFUMYSWGB-UHFFFAOYSA-N
MW439.90 g/mol
LogP6.52
Rot. Bonds5

About 2-[4-(4-chlorophenoxy)anilino]-2-phenylindene-1,3-dione

2-[4-(4-chlorophenoxy)anilino]-2-phenylindene-1,3-dione (PubChem CID 3108917) has the molecular formula C27H18ClNO3 and a molecular weight of 439.90 g/mol. Its IUPAC name is 2-[4-(4-chlorophenoxy)anilino]-2-phenylindene-1,3-dione.

Molecular Properties

Compound Name2-[4-(4-chlorophenoxy)anilino]-2-phenylindene-1,3-dione
PubChem CID3108917
Molecular FormulaC27H18ClNO3
Molecular Weight439.90 g/mol
Exact Mass439.10
IUPAC Name2-[4-(4-chlorophenoxy)anilino]-2-phenylindene-1,3-dione
SMILESO=C1c2ccccc2C(=O)C1(Nc1ccc(Oc2ccc(Cl)cc2)cc1)c1ccccc1
InChIInChI=1S/C27H18ClNO3/c28-19-10-14-21(15-11-19)32-22-16-12-20(13-17-22)29-27(18-6-2-1-3-7-18)25(30)23-8-4-5-9-24(23)26(27)31/h1-17,29H
InChIKeyZQBDDHFUMYSWGB-UHFFFAOYSA-N
XLogP6.52
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.90
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenoxy)anilino]-2-phenylindene-1,3-dione?
The IUPAC name of 2-[4-(4-chlorophenoxy)anilino]-2-phenylindene-1,3-dione (CID 3108917) is 2-[4-(4-chlorophenoxy)anilino]-2-phenylindene-1,3-dione.
What is the SMILES notation for 2-[4-(4-chlorophenoxy)anilino]-2-phenylindene-1,3-dione?
The canonical SMILES for 2-[4-(4-chlorophenoxy)anilino]-2-phenylindene-1,3-dione is O=C1c2ccccc2C(=O)C1(Nc1ccc(Oc2ccc(Cl)cc2)cc1)c1ccccc1.
What is the InChIKey of 2-[4-(4-chlorophenoxy)anilino]-2-phenylindene-1,3-dione?
The InChIKey is ZQBDDHFUMYSWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18ClNO3/c28-19-10-14-21(15-11-19)32-22-16-12-20(13-17-22)29-27(18-6-2-1-3-7-18)25(30)23-8-4-5-9-24(23)26(27)31/h1-17,29H.
What are the key properties of 2-[4-(4-chlorophenoxy)anilino]-2-phenylindene-1,3-dione?
2-[4-(4-chlorophenoxy)anilino]-2-phenylindene-1,3-dione has a molecular weight of 439.90 g/mol, XLogP of 6.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenoxy)anilino]-2-phenylindene-1,3-dione is sourced from PubChem (CID 3108917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).