(2Z,3R)-7-(4-chlorophenoxy)-2-(dimethylaminomethylidene)-3-phenyl-3H-inden-1-one

C24H20ClNO2 — CID 1488475

IUPAC(2Z,3R)-7-(4-chlorophenoxy)-2-(dimethylaminomethylidene)-3-phenyl-3H-inden-1-one
SMILESCN(C)/C=C1\C(=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/b20-15-/t22-/m1/s1
InChIKeyNNZGDVKPEFXOMU-MNJKBJKMSA-N
MW389.88 g/mol
LogP5.91
Rot. Bonds4

About (2Z,3R)-7-(4-chlorophenoxy)-2-(dimethylaminomethylidene)-3-phenyl-3H-inden-1-one

(2Z,3R)-7-(4-chlorophenoxy)-2-(dimethylaminomethylidene)-3-phenyl-3H-inden-1-one (PubChem CID 1488475) has the molecular formula C24H20ClNO2 and a molecular weight of 389.88 g/mol. Its IUPAC name is (2Z,3R)-7-(4-chlorophenoxy)-2-(dimethylaminomethylidene)-3-phenyl-3H-inden-1-one.

Molecular Properties

Compound Name(2Z,3R)-7-(4-chlorophenoxy)-2-(dimethylaminomethylidene)-3-phenyl-3H-inden-1-one
PubChem CID1488475
Molecular FormulaC24H20ClNO2
Molecular Weight389.88 g/mol
Exact Mass389.12
IUPAC Name(2Z,3R)-7-(4-chlorophenoxy)-2-(dimethylaminomethylidene)-3-phenyl-3H-inden-1-one
SMILESCN(C)/C=C1\C(=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/b20-15-/t22-/m1/s1
InChIKeyNNZGDVKPEFXOMU-MNJKBJKMSA-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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Related Compounds

(E)-2-(4-Chlorophenoxy)-3-(dimethylamino)-1-(2-methoxyphenyl)prop-2-en-1-one
CID 139208376
2-[(4-Chlorophenyl)methyl]-7-(cyclohexylmethoxy)-2,3-dihydroinden-1-one
CID 145954759
3-benzoyl-6-chloro-2-[(E)-2-(dimethylamino)vinyl]-4H-chromen-4-one
CID 639088
7-(4-chlorophenoxy)-2-[(2,5-difluorophenyl)methylidene]-3-phenyl-3H-inden-1-one
CID 2765413
7-(4-Chlorophenoxy)-2-[(2,5-difluorophenyl)methylene]-3-phenyl-1-indanone
CID 5707043
(2Z,3R)-7-(4-chlorophenoxy)-2-[(2,5-difluorophenyl)methylidene]-3-phenyl-3H-inden-1-one
CID 25633421
(2Z,3S)-7-(4-chlorophenoxy)-2-[(2,5-difluorophenyl)methylidene]-3-phenyl-3H-inden-1-one
CID 40803469
(E)-1-[2-(4-chlorophenoxy)-4-fluorophenyl]-3-(dimethylamino)prop-2-en-1-one
CID 56590176
4-Chloro-7-[[5-(2,3-difluorophenyl)-2-fluorophenyl]methoxy]-3-methyl-2,3-dihydroinden-1-one
CID 166327958
2-[(Dimethylamino)methylene]-7-(4-methoxyphenoxy)-3-phenyl-1-indanone
CID 2765436
7-(4-Chlorophenoxy)-2-[(dimethylamino)methylene]-3-phenyl-1-indanone
CID 5925307
(2E)-7-benzyloxy-2-[(5-chloro-2-ethoxy-phenyl)methylene]indan-1-one
CID 129906977

Frequently Asked Questions

What is the IUPAC name of (2Z,3R)-7-(4-chlorophenoxy)-2-(dimethylaminomethylidene)-3-phenyl-3H-inden-1-one?
The IUPAC name of (2Z,3R)-7-(4-chlorophenoxy)-2-(dimethylaminomethylidene)-3-phenyl-3H-inden-1-one (CID 1488475) is (2Z,3R)-7-(4-chlorophenoxy)-2-(dimethylaminomethylidene)-3-phenyl-3H-inden-1-one.
What is the SMILES notation for (2Z,3R)-7-(4-chlorophenoxy)-2-(dimethylaminomethylidene)-3-phenyl-3H-inden-1-one?
The canonical SMILES for (2Z,3R)-7-(4-chlorophenoxy)-2-(dimethylaminomethylidene)-3-phenyl-3H-inden-1-one is CN(C)/C=C1\C(=O)c2c(Oc3ccc(Cl)cc3)cccc2[C@H]1c1ccccc1.
What is the InChIKey of (2Z,3R)-7-(4-chlorophenoxy)-2-(dimethylaminomethylidene)-3-phenyl-3H-inden-1-one?
The InChIKey is NNZGDVKPEFXOMU-MNJKBJKMSA-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/b20-15-/t22-/m1/s1.
What are the key properties of (2Z,3R)-7-(4-chlorophenoxy)-2-(dimethylaminomethylidene)-3-phenyl-3H-inden-1-one?
(2Z,3R)-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 (2Z,3R)-7-(4-chlorophenoxy)-2-(dimethylaminomethylidene)-3-phenyl-3H-inden-1-one is sourced from PubChem (CID 1488475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).