2-(3-chloro-4-morpholin-4-ylanilino)-2-phenylindene-1,3-dione

C25H21ClN2O3 — CID 5298366

IUPAC2-(3-chloro-4-morpholin-4-ylanilino)-2-phenylindene-1,3-dione
SMILESO=C1c2ccccc2C(=O)C1(Nc1ccc(N2CCOCC2)c(Cl)c1)c1ccccc1
InChIInChI=1S/C25H21ClN2O3/c26-21-16-18(10-11-22(21)28-12-14-31-15-13-28)27-25(17-6-2-1-3-7-17)23(29)19-8-4-5-9-20(19)24(25)30/h1-11,16,27H,12-15H2
InChIKeyXUIGEWJKQSIRRO-UHFFFAOYSA-N
MW432.91 g/mol
LogP4.56
Rot. Bonds4

About 2-(3-chloro-4-morpholin-4-ylanilino)-2-phenylindene-1,3-dione

2-(3-chloro-4-morpholin-4-ylanilino)-2-phenylindene-1,3-dione (PubChem CID 5298366) has the molecular formula C25H21ClN2O3 and a molecular weight of 432.91 g/mol. Its IUPAC name is 2-(3-chloro-4-morpholin-4-ylanilino)-2-phenylindene-1,3-dione.

Molecular Properties

Compound Name2-(3-chloro-4-morpholin-4-ylanilino)-2-phenylindene-1,3-dione
PubChem CID5298366
Molecular FormulaC25H21ClN2O3
Molecular Weight432.91 g/mol
Exact Mass432.12
IUPAC Name2-(3-chloro-4-morpholin-4-ylanilino)-2-phenylindene-1,3-dione
SMILESO=C1c2ccccc2C(=O)C1(Nc1ccc(N2CCOCC2)c(Cl)c1)c1ccccc1
InChIInChI=1S/C25H21ClN2O3/c26-21-16-18(10-11-22(21)28-12-14-31-15-13-28)27-25(17-6-2-1-3-7-17)23(29)19-8-4-5-9-20(19)24(25)30/h1-11,16,27H,12-15H2
InChIKeyXUIGEWJKQSIRRO-UHFFFAOYSA-N
XLogP4.56
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.91
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-(3-chloro-4-morpholin-4-ylanilino)-2-phenylindene-1,3-dione?
The IUPAC name of 2-(3-chloro-4-morpholin-4-ylanilino)-2-phenylindene-1,3-dione (CID 5298366) is 2-(3-chloro-4-morpholin-4-ylanilino)-2-phenylindene-1,3-dione.
What is the SMILES notation for 2-(3-chloro-4-morpholin-4-ylanilino)-2-phenylindene-1,3-dione?
The canonical SMILES for 2-(3-chloro-4-morpholin-4-ylanilino)-2-phenylindene-1,3-dione is O=C1c2ccccc2C(=O)C1(Nc1ccc(N2CCOCC2)c(Cl)c1)c1ccccc1.
What is the InChIKey of 2-(3-chloro-4-morpholin-4-ylanilino)-2-phenylindene-1,3-dione?
The InChIKey is XUIGEWJKQSIRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O3/c26-21-16-18(10-11-22(21)28-12-14-31-15-13-28)27-25(17-6-2-1-3-7-17)23(29)19-8-4-5-9-20(19)24(25)30/h1-11,16,27H,12-15H2.
What are the key properties of 2-(3-chloro-4-morpholin-4-ylanilino)-2-phenylindene-1,3-dione?
2-(3-chloro-4-morpholin-4-ylanilino)-2-phenylindene-1,3-dione has a molecular weight of 432.91 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-morpholin-4-ylanilino)-2-phenylindene-1,3-dione is sourced from PubChem (CID 5298366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).