(2Z,3S)-7-(4-chlorophenoxy)-2-[(2,5-difluorophenyl)methylidene]-3-phenyl-3H-inden-1-one

C28H17ClF2O2 — CID 40803469

IUPAC(2Z,3S)-7-(4-chlorophenoxy)-2-[(2,5-difluorophenyl)methylidene]-3-phenyl-3H-inden-1-one
SMILESO=C1/C(=C\c2cc(F)ccc2F)[C@@H](c2ccccc2)c2cccc(Oc3ccc(Cl)cc3)c21
InChIInChI=1S/C28H17ClF2O2/c29-19-9-12-21(13-10-19)33-25-8-4-7-22-26(17-5-2-1-3-6-17)23(28(32)27(22)25)16-18-15-20(30)11-14-24(18)31/h1-16,26H/b23-16-/t26-/m0/s1
InChIKeyZRHLHBLBSWIZHT-VFHYMGCCSA-N
MW458.89 g/mol
LogP7.82
Rot. Bonds4

About (2Z,3S)-7-(4-chlorophenoxy)-2-[(2,5-difluorophenyl)methylidene]-3-phenyl-3H-inden-1-one

(2Z,3S)-7-(4-chlorophenoxy)-2-[(2,5-difluorophenyl)methylidene]-3-phenyl-3H-inden-1-one (PubChem CID 40803469) has the molecular formula C28H17ClF2O2 and a molecular weight of 458.89 g/mol. Its IUPAC name is (2Z,3S)-7-(4-chlorophenoxy)-2-[(2,5-difluorophenyl)methylidene]-3-phenyl-3H-inden-1-one.

Molecular Properties

Compound Name(2Z,3S)-7-(4-chlorophenoxy)-2-[(2,5-difluorophenyl)methylidene]-3-phenyl-3H-inden-1-one
PubChem CID40803469
Molecular FormulaC28H17ClF2O2
Molecular Weight458.89 g/mol
Exact Mass458.09
IUPAC Name(2Z,3S)-7-(4-chlorophenoxy)-2-[(2,5-difluorophenyl)methylidene]-3-phenyl-3H-inden-1-one
SMILESO=C1/C(=C\c2cc(F)ccc2F)[C@@H](c2ccccc2)c2cccc(Oc3ccc(Cl)cc3)c21
InChIInChI=1S/C28H17ClF2O2/c29-19-9-12-21(13-10-19)33-25-8-4-7-22-26(17-5-2-1-3-6-17)23(28(32)27(22)25)16-18-15-20(30)11-14-24(18)31/h1-16,26H/b23-16-/t26-/m0/s1
InChIKeyZRHLHBLBSWIZHT-VFHYMGCCSA-N
XLogP7.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.89
LogP ≤ 57.82
H-Bond Donors ≤ 50
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,3S)-7-(4-chlorophenoxy)-2-[(2,5-difluorophenyl)methylidene]-3-phenyl-3H-inden-1-one?
The IUPAC name of (2Z,3S)-7-(4-chlorophenoxy)-2-[(2,5-difluorophenyl)methylidene]-3-phenyl-3H-inden-1-one (CID 40803469) is (2Z,3S)-7-(4-chlorophenoxy)-2-[(2,5-difluorophenyl)methylidene]-3-phenyl-3H-inden-1-one.
What is the SMILES notation for (2Z,3S)-7-(4-chlorophenoxy)-2-[(2,5-difluorophenyl)methylidene]-3-phenyl-3H-inden-1-one?
The canonical SMILES for (2Z,3S)-7-(4-chlorophenoxy)-2-[(2,5-difluorophenyl)methylidene]-3-phenyl-3H-inden-1-one is O=C1/C(=C\c2cc(F)ccc2F)[C@@H](c2ccccc2)c2cccc(Oc3ccc(Cl)cc3)c21.
What is the InChIKey of (2Z,3S)-7-(4-chlorophenoxy)-2-[(2,5-difluorophenyl)methylidene]-3-phenyl-3H-inden-1-one?
The InChIKey is ZRHLHBLBSWIZHT-VFHYMGCCSA-N. The full InChI is InChI=1S/C28H17ClF2O2/c29-19-9-12-21(13-10-19)33-25-8-4-7-22-26(17-5-2-1-3-6-17)23(28(32)27(22)25)16-18-15-20(30)11-14-24(18)31/h1-16,26H/b23-16-/t26-/m0/s1.
What are the key properties of (2Z,3S)-7-(4-chlorophenoxy)-2-[(2,5-difluorophenyl)methylidene]-3-phenyl-3H-inden-1-one?
(2Z,3S)-7-(4-chlorophenoxy)-2-[(2,5-difluorophenyl)methylidene]-3-phenyl-3H-inden-1-one has a molecular weight of 458.89 g/mol, XLogP of 7.82, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,3S)-7-(4-chlorophenoxy)-2-[(2,5-difluorophenyl)methylidene]-3-phenyl-3H-inden-1-one is sourced from PubChem (CID 40803469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).