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

C63H61F6N3O10 — CID 157271742

IUPAC2,4-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
SMILESCOc1cc2c(cc1N1CCOCC1)C/C(=C\c1ccc(F)cc1F)C2=O.COc1cc2c(cc1N1CCOCC1)CC(Cc1ccc(F)cc1F)C2=O.COc1cc2c(cc1N1CCOCC1)CCC2=O.O=Cc1ccc(F)cc1F
InChIInChI=1S/C21H21F2NO3.C21H19F2NO3.C14H17NO3.C7H4F2O/c2*1-26-20-12-17-14(10-19(20)24-4-6-27-7-5-24)9-15(21(17)25)8-13-2-3-16(22)11-18(13)23;1-17-14-9-11-10(2-3-13(11)16)8-12(14)15-4-6-18-7-5-15;8-6-2-1-5(4-10)7(9)3-6/h2-3,10-12,15H,4-9H2,1H3;2-3,8,10-12H,4-7,9H2,1H3;8-9H,2-7H2,1H3;1-4H/b;15-8+;;
InChIKeyAYPSBBKHFXKURU-IPYVSIGFSA-N
MW1134.18 g/mol
LogP10.48
Rot. Bonds10

About 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

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 (PubChem CID 157271742) has the molecular formula C63H61F6N3O10 and a molecular weight of 1134.18 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,4-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
PubChem CID157271742
Molecular FormulaC63H61F6N3O10
Molecular Weight1134.18 g/mol
Exact Mass1133.43
IUPAC Name2,4-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
SMILESCOc1cc2c(cc1N1CCOCC1)C/C(=C\c1ccc(F)cc1F)C2=O.COc1cc2c(cc1N1CCOCC1)CC(Cc1ccc(F)cc1F)C2=O.COc1cc2c(cc1N1CCOCC1)CCC2=O.O=Cc1ccc(F)cc1F
InChIInChI=1S/C21H21F2NO3.C21H19F2NO3.C14H17NO3.C7H4F2O/c2*1-26-20-12-17-14(10-19(20)24-4-6-27-7-5-24)9-15(21(17)25)8-13-2-3-16(22)11-18(13)23;1-17-14-9-11-10(2-3-13(11)16)8-12(14)15-4-6-18-7-5-15;8-6-2-1-5(4-10)7(9)3-6/h2-3,10-12,15H,4-9H2,1H3;2-3,8,10-12H,4-7,9H2,1H3;8-9H,2-7H2,1H3;1-4H/b;15-8+;;
InChIKeyAYPSBBKHFXKURU-IPYVSIGFSA-N
XLogP10.48
TPSA133.38 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001134.18
LogP ≤ 510.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc2c(cc1N1CCOCC1)C/C(=C\c1ccc(F)cc1F)C2=O.COc1cc2c(cc1N1CCOCC1)CC(Cc1ccc(F)cc1F)C2=O.COc1cc2c(cc1N1CCOCC1)CCC2=O.O=Cc1ccc(F)cc1F.
What is the InChIKey of 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?
The InChIKey is AYPSBBKHFXKURU-IPYVSIGFSA-N. The full InChI is InChI=1S/C21H21F2NO3.C21H19F2NO3.C14H17NO3.C7H4F2O/c2*1-26-20-12-17-14(10-19(20)24-4-6-27-7-5-24)9-15(21(17)25)8-13-2-3-16(22)11-18(13)23;1-17-14-9-11-10(2-3-13(11)16)8-12(14)15-4-6-18-7-5-15;8-6-2-1-5(4-10)7(9)3-6/h2-3,10-12,15H,4-9H2,1H3;2-3,8,10-12H,4-7,9H2,1H3;8-9H,2-7H2,1H3;1-4H/b;15-8+;;.
What are the key properties of 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?
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 has a molecular weight of 1134.18 g/mol, XLogP of 10.48, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157271742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).