2-[[2-chloro-5-(trifluoromethyl)phenyl]methylidene]-6-methoxy-5-morpholin-4-yl-3H-inden-1-one

C22H19ClF3NO3 — CID 123563564

IUPAC2-[[2-chloro-5-(trifluoromethyl)phenyl]methylidene]-6-methoxy-5-morpholin-4-yl-3H-inden-1-one
SMILESCOc1cc2c(cc1N1CCOCC1)CC(=Cc1cc(C(F)(F)F)ccc1Cl)C2=O
InChIInChI=1S/C22H19ClF3NO3/c1-29-20-12-17-13(11-19(20)27-4-6-30-7-5-27)8-15(21(17)28)9-14-10-16(22(24,25)26)2-3-18(14)23/h2-3,9-12H,4-8H2,1H3
InChIKeyUEQFNSJYUCWBTC-UHFFFAOYSA-N
MW437.85 g/mol
LogP5.03
Rot. Bonds3

About 2-[[2-chloro-5-(trifluoromethyl)phenyl]methylidene]-6-methoxy-5-morpholin-4-yl-3H-inden-1-one

2-[[2-chloro-5-(trifluoromethyl)phenyl]methylidene]-6-methoxy-5-morpholin-4-yl-3H-inden-1-one (PubChem CID 123563564) has the molecular formula C22H19ClF3NO3 and a molecular weight of 437.85 g/mol. Its IUPAC name is 2-[[2-chloro-5-(trifluoromethyl)phenyl]methylidene]-6-methoxy-5-morpholin-4-yl-3H-inden-1-one.

Molecular Properties

Compound Name2-[[2-chloro-5-(trifluoromethyl)phenyl]methylidene]-6-methoxy-5-morpholin-4-yl-3H-inden-1-one
PubChem CID123563564
Molecular FormulaC22H19ClF3NO3
Molecular Weight437.85 g/mol
Exact Mass437.10
IUPAC Name2-[[2-chloro-5-(trifluoromethyl)phenyl]methylidene]-6-methoxy-5-morpholin-4-yl-3H-inden-1-one
SMILESCOc1cc2c(cc1N1CCOCC1)CC(=Cc1cc(C(F)(F)F)ccc1Cl)C2=O
InChIInChI=1S/C22H19ClF3NO3/c1-29-20-12-17-13(11-19(20)27-4-6-30-7-5-27)8-15(21(17)28)9-14-10-16(22(24,25)26)2-3-18(14)23/h2-3,9-12H,4-8H2,1H3
InChIKeyUEQFNSJYUCWBTC-UHFFFAOYSA-N
XLogP5.03
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.85
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[2-chloro-5-(trifluoromethyl)phenyl]methylidene]-6-methoxy-5-morpholin-4-yl-3H-inden-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2E)-5,6-dimethoxy-2-[[2-methoxy-5-(trifluoromethyl)phenyl]methylidene]-3H-inden-1-one
CID 170562718
5-chloro-2-methylbenzaldehyde;(2E)-2-[(5-chloro-2-methylphenyl)methylidene]-6-methoxy-5-morpholin-4-yl-3H-inden-1-one;2-[(5-chloro-2-methylphenyl)methyl]-6-methoxy-5-morpholin-4-yl-2,3-dihydroinden-1-one;6-methoxy-5-morpholin-4-yl-2,3-dihydroinden-1-one
CID 159213980
2,4-difluorobenzaldehyde;(2E)-2-[(2,4-difluorophenyl)methylidene]-6-methoxy-5-morpholin-4-yl-3H-inden-1-one;2-[(2,4-difluorophenyl)methyl]-6-methoxy-5-morpholin-4-yl-2,3-dihydroinden-1-one;6-methoxy-5-morpholin-4-yl-2,3-dihydroinden-1-one
CID 157271742
5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyridine-3-carbaldehyde;(2E)-2-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-pyridinyl]methylidene]-6-methoxy-5-morpholin-4-yl-3H-inden-1-one;2-[[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-pyridinyl]methyl]-6-methoxy-5-morpholin-4-yl-2,3-dihydroinden-1-one;6-methoxy-5-morpholin-4-yl-2,3-dihydroinden-1-one
CID 160900407
6-methoxy-5-(4-methylpiperidin-1-yl)-2-[[4-(trifluoromethylsulfanyl)phenyl]methylidene]-3H-inden-1-one
CID 123441579
(2E)-5,6-dimethoxy-2-[[4-methoxy-2-(trifluoromethyl)phenyl]methylidene]-3H-inden-1-one
CID 170564733
4-bromo-2-methoxy-6-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]iminomethyl]phenol
CID 3467831
N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 3569750
6-methoxy-2-[[3-methyl-4-(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-2,3-dihydroinden-1-one
CID 122429138
4-[7-methoxy-3-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-2,1-benzoxathiin-6-yl]morpholine
CID 146510812
2,5-dimethoxy-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 4827921
(Z)-3-(2-chloro-5-methoxy-4-morpholin-4-ylphenyl)prop-2-enamide
CID 170877805

Frequently Asked Questions

What is the IUPAC name of 2-[[2-chloro-5-(trifluoromethyl)phenyl]methylidene]-6-methoxy-5-morpholin-4-yl-3H-inden-1-one?
The IUPAC name of 2-[[2-chloro-5-(trifluoromethyl)phenyl]methylidene]-6-methoxy-5-morpholin-4-yl-3H-inden-1-one (CID 123563564) is 2-[[2-chloro-5-(trifluoromethyl)phenyl]methylidene]-6-methoxy-5-morpholin-4-yl-3H-inden-1-one.
What is the SMILES notation for 2-[[2-chloro-5-(trifluoromethyl)phenyl]methylidene]-6-methoxy-5-morpholin-4-yl-3H-inden-1-one?
The canonical SMILES for 2-[[2-chloro-5-(trifluoromethyl)phenyl]methylidene]-6-methoxy-5-morpholin-4-yl-3H-inden-1-one is COc1cc2c(cc1N1CCOCC1)CC(=Cc1cc(C(F)(F)F)ccc1Cl)C2=O.
What is the InChIKey of 2-[[2-chloro-5-(trifluoromethyl)phenyl]methylidene]-6-methoxy-5-morpholin-4-yl-3H-inden-1-one?
The InChIKey is UEQFNSJYUCWBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3NO3/c1-29-20-12-17-13(11-19(20)27-4-6-30-7-5-27)8-15(21(17)28)9-14-10-16(22(24,25)26)2-3-18(14)23/h2-3,9-12H,4-8H2,1H3.
What are the key properties of 2-[[2-chloro-5-(trifluoromethyl)phenyl]methylidene]-6-methoxy-5-morpholin-4-yl-3H-inden-1-one?
2-[[2-chloro-5-(trifluoromethyl)phenyl]methylidene]-6-methoxy-5-morpholin-4-yl-3H-inden-1-one has a molecular weight of 437.85 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-chloro-5-(trifluoromethyl)phenyl]methylidene]-6-methoxy-5-morpholin-4-yl-3H-inden-1-one is sourced from PubChem (CID 123563564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).