(3S)-7-(4-chlorophenoxy)-2-(dimethylaminomethylidene)-3-phenyl-3H-inden-1-one

C24H20ClNO2 — CID 6987295

IUPAC(3S)-7-(4-chlorophenoxy)-2-(dimethylaminomethylidene)-3-phenyl-3H-inden-1-one
SMILESCN(C)C=C1C(=O)c2c(Oc3ccc(Cl)cc3)cccc2[C@@H]1c1ccccc1
InChIInChI=1S/C24H20ClNO2/c1-26(2)15-20-22(16-7-4-3-5-8-16)19-9-6-10-21(23(19)24(20)27)28-18-13-11-17(25)12-14-18/h3-15,22H,1-2H3/t22-/m0/s1
InChIKeyNNZGDVKPEFXOMU-QFIPXVFZSA-N
MW389.88 g/mol
LogP5.91
Rot. Bonds4

About (3S)-7-(4-chlorophenoxy)-2-(dimethylaminomethylidene)-3-phenyl-3H-inden-1-one

(3S)-7-(4-chlorophenoxy)-2-(dimethylaminomethylidene)-3-phenyl-3H-inden-1-one (PubChem CID 6987295) has the molecular formula C24H20ClNO2 and a molecular weight of 389.88 g/mol. Its IUPAC name is (3S)-7-(4-chlorophenoxy)-2-(dimethylaminomethylidene)-3-phenyl-3H-inden-1-one.

Molecular Properties

Compound Name(3S)-7-(4-chlorophenoxy)-2-(dimethylaminomethylidene)-3-phenyl-3H-inden-1-one
PubChem CID6987295
Molecular FormulaC24H20ClNO2
Molecular Weight389.88 g/mol
Exact Mass389.12
IUPAC Name(3S)-7-(4-chlorophenoxy)-2-(dimethylaminomethylidene)-3-phenyl-3H-inden-1-one
SMILESCN(C)C=C1C(=O)c2c(Oc3ccc(Cl)cc3)cccc2[C@@H]1c1ccccc1
InChIInChI=1S/C24H20ClNO2/c1-26(2)15-20-22(16-7-4-3-5-8-16)19-9-6-10-21(23(19)24(20)27)28-18-13-11-17(25)12-14-18/h3-15,22H,1-2H3/t22-/m0/s1
InChIKeyNNZGDVKPEFXOMU-QFIPXVFZSA-N
XLogP5.91
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.88
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (3S)-7-(4-chlorophenoxy)-2-(dimethylaminomethylidene)-3-phenyl-3H-inden-1-one?
The IUPAC name of (3S)-7-(4-chlorophenoxy)-2-(dimethylaminomethylidene)-3-phenyl-3H-inden-1-one (CID 6987295) is (3S)-7-(4-chlorophenoxy)-2-(dimethylaminomethylidene)-3-phenyl-3H-inden-1-one.
What is the SMILES notation for (3S)-7-(4-chlorophenoxy)-2-(dimethylaminomethylidene)-3-phenyl-3H-inden-1-one?
The canonical SMILES for (3S)-7-(4-chlorophenoxy)-2-(dimethylaminomethylidene)-3-phenyl-3H-inden-1-one is CN(C)C=C1C(=O)c2c(Oc3ccc(Cl)cc3)cccc2[C@@H]1c1ccccc1.
What is the InChIKey of (3S)-7-(4-chlorophenoxy)-2-(dimethylaminomethylidene)-3-phenyl-3H-inden-1-one?
The InChIKey is NNZGDVKPEFXOMU-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H20ClNO2/c1-26(2)15-20-22(16-7-4-3-5-8-16)19-9-6-10-21(23(19)24(20)27)28-18-13-11-17(25)12-14-18/h3-15,22H,1-2H3/t22-/m0/s1.
What are the key properties of (3S)-7-(4-chlorophenoxy)-2-(dimethylaminomethylidene)-3-phenyl-3H-inden-1-one?
(3S)-7-(4-chlorophenoxy)-2-(dimethylaminomethylidene)-3-phenyl-3H-inden-1-one has a molecular weight of 389.88 g/mol, XLogP of 5.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-(4-chlorophenoxy)-2-(dimethylaminomethylidene)-3-phenyl-3H-inden-1-one is sourced from PubChem (CID 6987295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).