(E)-1-hydroxy-4-[4-[[2-(3H-inden-1-yl)ethylamino]methyl]-3-nitrophenyl]but-3-en-2-one

C22H22N2O4 — CID 157362572

IUPAC(E)-1-hydroxy-4-[4-[[2-(3H-inden-1-yl)ethylamino]methyl]-3-nitrophenyl]but-3-en-2-one
SMILESO=C(/C=C/c1ccc(CNCCC2=CCc3ccccc32)c([N+](=O)[O-])c1)CO
InChIInChI=1S/C22H22N2O4/c25-15-20(26)10-6-16-5-7-19(22(13-16)24(27)28)14-23-12-11-18-9-8-17-3-1-2-4-21(17)18/h1-7,9-10,13,23,25H,8,11-12,14-15H2/b10-6+
InChIKeyBIUQBUFYXGTMAZ-UXBLZVDNSA-N
MW378.43 g/mol
LogP3.29
Rot. Bonds9

About (E)-1-hydroxy-4-[4-[[2-(3H-inden-1-yl)ethylamino]methyl]-3-nitrophenyl]but-3-en-2-one

(E)-1-hydroxy-4-[4-[[2-(3H-inden-1-yl)ethylamino]methyl]-3-nitrophenyl]but-3-en-2-one (PubChem CID 157362572) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is (E)-1-hydroxy-4-[4-[[2-(3H-inden-1-yl)ethylamino]methyl]-3-nitrophenyl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-1-hydroxy-4-[4-[[2-(3H-inden-1-yl)ethylamino]methyl]-3-nitrophenyl]but-3-en-2-one
PubChem CID157362572
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name(E)-1-hydroxy-4-[4-[[2-(3H-inden-1-yl)ethylamino]methyl]-3-nitrophenyl]but-3-en-2-one
SMILESO=C(/C=C/c1ccc(CNCCC2=CCc3ccccc32)c([N+](=O)[O-])c1)CO
InChIInChI=1S/C22H22N2O4/c25-15-20(26)10-6-16-5-7-19(22(13-16)24(27)28)14-23-12-11-18-9-8-17-3-1-2-4-21(17)18/h1-7,9-10,13,23,25H,8,11-12,14-15H2/b10-6+
InChIKeyBIUQBUFYXGTMAZ-UXBLZVDNSA-N
XLogP3.29
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methylamino]-3-(3H-inden-1-yl)propanoic acid
CID 157379960
N-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl]-N-[2-(3H-inden-1-yl)ethyl]-2-methylpropanamide
CID 162200362
N-[2-(3H-inden-1-yl)ethyl]-4-nitronaphthalen-1-amine
CID 147457833
(E)-1-hydroxy-4-[4-[[2-(2-methyl-3H-inden-1-yl)ethylamino]methyl]phenyl]but-3-en-2-one
CID 147158854
2-[[2-(2-nitrophenyl)ethylamino]methyl]phenol
CID 115656030
N-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl]-N-[2-(3H-inden-1-yl)ethyl]-2-morpholin-4-ylacetamide
CID 160782714
2-nitro-4-[(E)-2-phenylethenyl]-1-propylbenzene
CID 155679320
3-[4-(hydroxymethyl)-3-nitrophenyl]prop-2-en-1-ol
CID 169453917
(1E,6E)-1-(4-hydroxy-3-nitrophenyl)-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 68554736
tert-butyl 3-nitro-4-[(2-phenylethylamino)methyl]benzoate
CID 22451780
(E)-1-hydroxy-4-[4-[[2-(3H-inden-1-yl)ethyl-[2-[4-(trifluoromethyl)phenoxy]ethyl]amino]methyl]phenyl]but-3-en-2-one
CID 158711999
N-[(4-bromo-2-nitrophenyl)methyl]-2-(2-fluorophenyl)ethanamine
CID 114380977

Frequently Asked Questions

What is the IUPAC name of (E)-1-hydroxy-4-[4-[[2-(3H-inden-1-yl)ethylamino]methyl]-3-nitrophenyl]but-3-en-2-one?
The IUPAC name of (E)-1-hydroxy-4-[4-[[2-(3H-inden-1-yl)ethylamino]methyl]-3-nitrophenyl]but-3-en-2-one (CID 157362572) is (E)-1-hydroxy-4-[4-[[2-(3H-inden-1-yl)ethylamino]methyl]-3-nitrophenyl]but-3-en-2-one.
What is the SMILES notation for (E)-1-hydroxy-4-[4-[[2-(3H-inden-1-yl)ethylamino]methyl]-3-nitrophenyl]but-3-en-2-one?
The canonical SMILES for (E)-1-hydroxy-4-[4-[[2-(3H-inden-1-yl)ethylamino]methyl]-3-nitrophenyl]but-3-en-2-one is O=C(/C=C/c1ccc(CNCCC2=CCc3ccccc32)c([N+](=O)[O-])c1)CO.
What is the InChIKey of (E)-1-hydroxy-4-[4-[[2-(3H-inden-1-yl)ethylamino]methyl]-3-nitrophenyl]but-3-en-2-one?
The InChIKey is BIUQBUFYXGTMAZ-UXBLZVDNSA-N. The full InChI is InChI=1S/C22H22N2O4/c25-15-20(26)10-6-16-5-7-19(22(13-16)24(27)28)14-23-12-11-18-9-8-17-3-1-2-4-21(17)18/h1-7,9-10,13,23,25H,8,11-12,14-15H2/b10-6+.
What are the key properties of (E)-1-hydroxy-4-[4-[[2-(3H-inden-1-yl)ethylamino]methyl]-3-nitrophenyl]but-3-en-2-one?
(E)-1-hydroxy-4-[4-[[2-(3H-inden-1-yl)ethylamino]methyl]-3-nitrophenyl]but-3-en-2-one has a molecular weight of 378.43 g/mol, XLogP of 3.29, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-hydroxy-4-[4-[[2-(3H-inden-1-yl)ethylamino]methyl]-3-nitrophenyl]but-3-en-2-one is sourced from PubChem (CID 157362572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).