(2Z,3R)-2-[(4-chloroanilino)methylidene]-3-phenyl-3H-inden-1-one

C22H16ClNO — CID 40513181

IUPAC(2Z,3R)-2-[(4-chloroanilino)methylidene]-3-phenyl-3H-inden-1-one
SMILESO=C1/C(=C\Nc2ccc(Cl)cc2)[C@H](c2ccccc2)c2ccccc21
InChIInChI=1S/C22H16ClNO/c23-16-10-12-17(13-11-16)24-14-20-21(15-6-2-1-3-7-15)18-8-4-5-9-19(18)22(20)25/h1-14,21,24H/b20-14-/t21-/m1/s1
InChIKeyLKNXYTPIERDUPP-OKPNHQCWSA-N
MW345.83 g/mol
LogP5.66
Rot. Bonds3

About (2Z,3R)-2-[(4-chloroanilino)methylidene]-3-phenyl-3H-inden-1-one

(2Z,3R)-2-[(4-chloroanilino)methylidene]-3-phenyl-3H-inden-1-one (PubChem CID 40513181) has the molecular formula C22H16ClNO and a molecular weight of 345.83 g/mol. Its IUPAC name is (2Z,3R)-2-[(4-chloroanilino)methylidene]-3-phenyl-3H-inden-1-one.

Molecular Properties

Compound Name(2Z,3R)-2-[(4-chloroanilino)methylidene]-3-phenyl-3H-inden-1-one
PubChem CID40513181
Molecular FormulaC22H16ClNO
Molecular Weight345.83 g/mol
Exact Mass345.09
IUPAC Name(2Z,3R)-2-[(4-chloroanilino)methylidene]-3-phenyl-3H-inden-1-one
SMILESO=C1/C(=C\Nc2ccc(Cl)cc2)[C@H](c2ccccc2)c2ccccc21
InChIInChI=1S/C22H16ClNO/c23-16-10-12-17(13-11-16)24-14-20-21(15-6-2-1-3-7-15)18-8-4-5-9-19(18)22(20)25/h1-14,21,24H/b20-14-/t21-/m1/s1
InChIKeyLKNXYTPIERDUPP-OKPNHQCWSA-N
XLogP5.66
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.83
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,3R)-2-[(4-chloroanilino)methylidene]-3-phenyl-3H-inden-1-one?
The IUPAC name of (2Z,3R)-2-[(4-chloroanilino)methylidene]-3-phenyl-3H-inden-1-one (CID 40513181) is (2Z,3R)-2-[(4-chloroanilino)methylidene]-3-phenyl-3H-inden-1-one.
What is the SMILES notation for (2Z,3R)-2-[(4-chloroanilino)methylidene]-3-phenyl-3H-inden-1-one?
The canonical SMILES for (2Z,3R)-2-[(4-chloroanilino)methylidene]-3-phenyl-3H-inden-1-one is O=C1/C(=C\Nc2ccc(Cl)cc2)[C@H](c2ccccc2)c2ccccc21.
What is the InChIKey of (2Z,3R)-2-[(4-chloroanilino)methylidene]-3-phenyl-3H-inden-1-one?
The InChIKey is LKNXYTPIERDUPP-OKPNHQCWSA-N. The full InChI is InChI=1S/C22H16ClNO/c23-16-10-12-17(13-11-16)24-14-20-21(15-6-2-1-3-7-15)18-8-4-5-9-19(18)22(20)25/h1-14,21,24H/b20-14-/t21-/m1/s1.
What are the key properties of (2Z,3R)-2-[(4-chloroanilino)methylidene]-3-phenyl-3H-inden-1-one?
(2Z,3R)-2-[(4-chloroanilino)methylidene]-3-phenyl-3H-inden-1-one has a molecular weight of 345.83 g/mol, XLogP of 5.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,3R)-2-[(4-chloroanilino)methylidene]-3-phenyl-3H-inden-1-one is sourced from PubChem (CID 40513181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).