4-[[4-[3-(2-phenylethenylsulfanyl)propanoyl]morpholin-2-yl]methoxy]-2,3-dihydroinden-1-one

C25H27NO4S — CID 3868696

IUPAC4-[[4-[3-(2-phenylethenylsulfanyl)propanoyl]morpholin-2-yl]methoxy]-2,3-dihydroinden-1-one
SMILESO=C1CCc2c(OCC3CN(C(=O)CCSC=Cc4ccccc4)CCO3)cccc21
InChIInChI=1S/C25H27NO4S/c27-23-10-9-22-21(23)7-4-8-24(22)30-18-20-17-26(13-14-29-20)25(28)12-16-31-15-11-19-5-2-1-3-6-19/h1-8,11,15,20H,9-10,12-14,16-18H2
InChIKeyWZHBRZQEOFZERJ-UHFFFAOYSA-N
MW437.56 g/mol
LogP4.22
Rot. Bonds8

About 4-[[4-[3-(2-phenylethenylsulfanyl)propanoyl]morpholin-2-yl]methoxy]-2,3-dihydroinden-1-one

4-[[4-[3-(2-phenylethenylsulfanyl)propanoyl]morpholin-2-yl]methoxy]-2,3-dihydroinden-1-one (PubChem CID 3868696) has the molecular formula C25H27NO4S and a molecular weight of 437.56 g/mol. Its IUPAC name is 4-[[4-[3-(2-phenylethenylsulfanyl)propanoyl]morpholin-2-yl]methoxy]-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name4-[[4-[3-(2-phenylethenylsulfanyl)propanoyl]morpholin-2-yl]methoxy]-2,3-dihydroinden-1-one
PubChem CID3868696
Molecular FormulaC25H27NO4S
Molecular Weight437.56 g/mol
Exact Mass437.17
IUPAC Name4-[[4-[3-(2-phenylethenylsulfanyl)propanoyl]morpholin-2-yl]methoxy]-2,3-dihydroinden-1-one
SMILESO=C1CCc2c(OCC3CN(C(=O)CCSC=Cc4ccccc4)CCO3)cccc21
InChIInChI=1S/C25H27NO4S/c27-23-10-9-22-21(23)7-4-8-24(22)30-18-20-17-26(13-14-29-20)25(28)12-16-31-15-11-19-5-2-1-3-6-19/h1-8,11,15,20H,9-10,12-14,16-18H2
InChIKeyWZHBRZQEOFZERJ-UHFFFAOYSA-N
XLogP4.22
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.56
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-[(E)-2,3-diphenylprop-2-enoyl]morpholin-2-yl]methoxy]-2,3-dihydroinden-1-one
CID 74224630
4-[[4-(2-quinoxalin-2-ylsulfanylacetyl)morpholin-2-yl]methoxy]-2,3-dihydroinden-1-one
CID 3669900
3-[(Z)-2-phenylethenyl]sulfanyl-1-[2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholin-4-yl]propan-1-one
CID 74224102
4-[[4-(6-bromopyridine-2-carbonyl)morpholin-2-yl]methoxy]-2,3-dihydroinden-1-one
CID 3397743
4-[[4-(2-fluoropyridine-3-carbonyl)morpholin-2-yl]methoxy]-2,3-dihydroinden-1-one
CID 5103890
4-[[4-(5-butylpyridine-2-carbonyl)morpholin-2-yl]methoxy]-2,3-dihydroinden-1-one
CID 74224455
5-(oxolan-2-ylmethoxy)-3,4-dihydro-2H-naphthalen-1-one
CID 65454257
5-[[(2S)-oxiran-2-yl]methoxy]-3,4-dihydro-2H-naphthalen-1-one
CID 22854106
5-(2-morpholin-4-yl-2-oxoethoxy)-3,4-dihydro-2H-naphthalen-1-one
CID 65456337
oxirane;5-[[(2S)-oxiran-2-yl]methoxy]-3,4-dihydro-2H-naphthalen-1-one
CID 86748747
CID 174024033
CID 174024033
[2-[(4-fluorophenoxy)methyl]morpholin-4-yl]-phenylmethanone
CID 46041108

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-(2-phenylethenylsulfanyl)propanoyl]morpholin-2-yl]methoxy]-2,3-dihydroinden-1-one?
The IUPAC name of 4-[[4-[3-(2-phenylethenylsulfanyl)propanoyl]morpholin-2-yl]methoxy]-2,3-dihydroinden-1-one (CID 3868696) is 4-[[4-[3-(2-phenylethenylsulfanyl)propanoyl]morpholin-2-yl]methoxy]-2,3-dihydroinden-1-one.
What is the SMILES notation for 4-[[4-[3-(2-phenylethenylsulfanyl)propanoyl]morpholin-2-yl]methoxy]-2,3-dihydroinden-1-one?
The canonical SMILES for 4-[[4-[3-(2-phenylethenylsulfanyl)propanoyl]morpholin-2-yl]methoxy]-2,3-dihydroinden-1-one is O=C1CCc2c(OCC3CN(C(=O)CCSC=Cc4ccccc4)CCO3)cccc21.
What is the InChIKey of 4-[[4-[3-(2-phenylethenylsulfanyl)propanoyl]morpholin-2-yl]methoxy]-2,3-dihydroinden-1-one?
The InChIKey is WZHBRZQEOFZERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO4S/c27-23-10-9-22-21(23)7-4-8-24(22)30-18-20-17-26(13-14-29-20)25(28)12-16-31-15-11-19-5-2-1-3-6-19/h1-8,11,15,20H,9-10,12-14,16-18H2.
What are the key properties of 4-[[4-[3-(2-phenylethenylsulfanyl)propanoyl]morpholin-2-yl]methoxy]-2,3-dihydroinden-1-one?
4-[[4-[3-(2-phenylethenylsulfanyl)propanoyl]morpholin-2-yl]methoxy]-2,3-dihydroinden-1-one has a molecular weight of 437.56 g/mol, XLogP of 4.22, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-(2-phenylethenylsulfanyl)propanoyl]morpholin-2-yl]methoxy]-2,3-dihydroinden-1-one is sourced from PubChem (CID 3868696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).