3-benzoyl-2-morpholin-4-yl-1-naphthalen-2-yl-4-phenylbut-2-ene-1,4-dione

C31H25NO4 — CID 71723118

IUPAC3-benzoyl-2-morpholin-4-yl-1-naphthalen-2-yl-4-phenylbut-2-ene-1,4-dione
SMILESO=C(C(C(=O)c1ccccc1)=C(C(=O)c1ccc2ccccc2c1)N1CCOCC1)c1ccccc1
InChIInChI=1S/C31H25NO4/c33-29(23-10-3-1-4-11-23)27(30(34)24-12-5-2-6-13-24)28(32-17-19-36-20-18-32)31(35)26-16-15-22-9-7-8-14-25(22)21-26/h1-16,21H,17-20H2
InChIKeyGXGPWEDXZFBXOR-UHFFFAOYSA-N
MW475.54 g/mol
LogP5.37
Rot. Bonds7

About 3-benzoyl-2-morpholin-4-yl-1-naphthalen-2-yl-4-phenylbut-2-ene-1,4-dione

3-benzoyl-2-morpholin-4-yl-1-naphthalen-2-yl-4-phenylbut-2-ene-1,4-dione (PubChem CID 71723118) has the molecular formula C31H25NO4 and a molecular weight of 475.54 g/mol. Its IUPAC name is 3-benzoyl-2-morpholin-4-yl-1-naphthalen-2-yl-4-phenylbut-2-ene-1,4-dione.

Molecular Properties

Compound Name3-benzoyl-2-morpholin-4-yl-1-naphthalen-2-yl-4-phenylbut-2-ene-1,4-dione
PubChem CID71723118
Molecular FormulaC31H25NO4
Molecular Weight475.54 g/mol
Exact Mass475.18
IUPAC Name3-benzoyl-2-morpholin-4-yl-1-naphthalen-2-yl-4-phenylbut-2-ene-1,4-dione
SMILESO=C(C(C(=O)c1ccccc1)=C(C(=O)c1ccc2ccccc2c1)N1CCOCC1)c1ccccc1
InChIInChI=1S/C31H25NO4/c33-29(23-10-3-1-4-11-23)27(30(34)24-12-5-2-6-13-24)28(32-17-19-36-20-18-32)31(35)26-16-15-22-9-7-8-14-25(22)21-26/h1-16,21H,17-20H2
InChIKeyGXGPWEDXZFBXOR-UHFFFAOYSA-N
XLogP5.37
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.54
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

1-naphthalen-2-yl-2-[4-(2-naphthalen-2-yl-2-oxoacetyl)phenyl]ethane-1,2-dione
CID 10939145
3-morpholin-4-yl-1-naphthalen-2-ylpropan-1-one
CID 2807050
morpholin-4-yl(naphthalen-2-yl)methanimine
CID 63179433
naphthalene-2-carboxylic acid
CID 175967775
1-naphthalen-2-yl-2-pyrrolidin-1-ylethane-1,2-dione
CID 122383489
3-morpholin-4-yl-1-naphthalen-2-ylprop-2-yn-1-one
CID 116825850
naphthalene-2-carboxylic acid;dihydrochloride
CID 70357946
2-morpholin-4-yl-1-(4-phenylphenyl)-2-sulfanylideneethanone
CID 130430007
bis(2,5-diphenylbenzene-1,4-diol);bis(1-morpholin-4-yl-2-phenylethane-1,2-dione)
CID 139194609
naphthalen-2-yl(phenyl)(113C)methanone
CID 101359138
formaldehyde;naphthalene-2-carboxylic acid
CID 86738660
2-(2-morpholin-4-ylethylamino)-1-naphthalen-2-ylethanone
CID 82101636

Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-2-morpholin-4-yl-1-naphthalen-2-yl-4-phenylbut-2-ene-1,4-dione?
The IUPAC name of 3-benzoyl-2-morpholin-4-yl-1-naphthalen-2-yl-4-phenylbut-2-ene-1,4-dione (CID 71723118) is 3-benzoyl-2-morpholin-4-yl-1-naphthalen-2-yl-4-phenylbut-2-ene-1,4-dione.
What is the SMILES notation for 3-benzoyl-2-morpholin-4-yl-1-naphthalen-2-yl-4-phenylbut-2-ene-1,4-dione?
The canonical SMILES for 3-benzoyl-2-morpholin-4-yl-1-naphthalen-2-yl-4-phenylbut-2-ene-1,4-dione is O=C(C(C(=O)c1ccccc1)=C(C(=O)c1ccc2ccccc2c1)N1CCOCC1)c1ccccc1.
What is the InChIKey of 3-benzoyl-2-morpholin-4-yl-1-naphthalen-2-yl-4-phenylbut-2-ene-1,4-dione?
The InChIKey is GXGPWEDXZFBXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25NO4/c33-29(23-10-3-1-4-11-23)27(30(34)24-12-5-2-6-13-24)28(32-17-19-36-20-18-32)31(35)26-16-15-22-9-7-8-14-25(22)21-26/h1-16,21H,17-20H2.
What are the key properties of 3-benzoyl-2-morpholin-4-yl-1-naphthalen-2-yl-4-phenylbut-2-ene-1,4-dione?
3-benzoyl-2-morpholin-4-yl-1-naphthalen-2-yl-4-phenylbut-2-ene-1,4-dione has a molecular weight of 475.54 g/mol, XLogP of 5.37, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-2-morpholin-4-yl-1-naphthalen-2-yl-4-phenylbut-2-ene-1,4-dione is sourced from PubChem (CID 71723118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).