(2E)-2-[[4-[2-(4-nitrophenyl)-2-oxoethoxy]phenyl]methylidene]-3,4-dihydronaphthalen-1-one

C25H19NO5 — CID 45028857

IUPAC(2E)-2-[[4-[2-(4-nitrophenyl)-2-oxoethoxy]phenyl]methylidene]-3,4-dihydronaphthalen-1-one
SMILESO=C(COc1ccc(/C=C2\CCc3ccccc3C2=O)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H19NO5/c27-24(19-9-11-21(12-10-19)26(29)30)16-31-22-13-5-17(6-14-22)15-20-8-7-18-3-1-2-4-23(18)25(20)28/h1-6,9-15H,7-8,16H2/b20-15+
InChIKeyBTAWSBOHJYXXBW-HMMYKYKNSA-N
MW413.43 g/mol
LogP5.07
Rot. Bonds6

About (2E)-2-[[4-[2-(4-nitrophenyl)-2-oxoethoxy]phenyl]methylidene]-3,4-dihydronaphthalen-1-one

(2E)-2-[[4-[2-(4-nitrophenyl)-2-oxoethoxy]phenyl]methylidene]-3,4-dihydronaphthalen-1-one (PubChem CID 45028857) has the molecular formula C25H19NO5 and a molecular weight of 413.43 g/mol. Its IUPAC name is (2E)-2-[[4-[2-(4-nitrophenyl)-2-oxoethoxy]phenyl]methylidene]-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name(2E)-2-[[4-[2-(4-nitrophenyl)-2-oxoethoxy]phenyl]methylidene]-3,4-dihydronaphthalen-1-one
PubChem CID45028857
Molecular FormulaC25H19NO5
Molecular Weight413.43 g/mol
Exact Mass413.13
IUPAC Name(2E)-2-[[4-[2-(4-nitrophenyl)-2-oxoethoxy]phenyl]methylidene]-3,4-dihydronaphthalen-1-one
SMILESO=C(COc1ccc(/C=C2\CCc3ccccc3C2=O)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H19NO5/c27-24(19-9-11-21(12-10-19)26(29)30)16-31-22-13-5-17(6-14-22)15-20-8-7-18-3-1-2-4-23(18)25(20)28/h1-6,9-15H,7-8,16H2/b20-15+
InChIKeyBTAWSBOHJYXXBW-HMMYKYKNSA-N
XLogP5.07
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.43
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

2-[4-[(E)-(1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]phenoxy]acetonitrile
CID 9028175
(2Z)-6-methoxy-2-[(4-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 2054596
2-[(4-prop-2-ynoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 175422921
[4-[(E)-(1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]phenyl] acetate
CID 754458
(2E)-2-[(4-hydroxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 5468147
6-[2-(4-chlorophenyl)-2-oxoethoxy]-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one
CID 3501358
(2E)-2-[(4-methyl-3-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 8856367
(3E,7E)-3,7-bis[(4-nitrophenyl)methylidene]cycloheptane-1,2-dione
CID 6176725
1-[4-[2-(4-nitrophenoxy)acetyl]phenyl]pyrrolidin-2-one
CID 8647905
6-(2-imidazol-1-ylethoxy)-2-[(4-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 54405154
2-(4-nitrophenoxy)-1-(4-propylphenyl)ethanone
CID 52888465
(2E)-2-[(5-nitrothiophen-3-yl)methylidene]-3,4-dihydronaphthalen-1-one
CID 47286347

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[4-[2-(4-nitrophenyl)-2-oxoethoxy]phenyl]methylidene]-3,4-dihydronaphthalen-1-one?
The IUPAC name of (2E)-2-[[4-[2-(4-nitrophenyl)-2-oxoethoxy]phenyl]methylidene]-3,4-dihydronaphthalen-1-one (CID 45028857) is (2E)-2-[[4-[2-(4-nitrophenyl)-2-oxoethoxy]phenyl]methylidene]-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for (2E)-2-[[4-[2-(4-nitrophenyl)-2-oxoethoxy]phenyl]methylidene]-3,4-dihydronaphthalen-1-one?
The canonical SMILES for (2E)-2-[[4-[2-(4-nitrophenyl)-2-oxoethoxy]phenyl]methylidene]-3,4-dihydronaphthalen-1-one is O=C(COc1ccc(/C=C2\CCc3ccccc3C2=O)cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2E)-2-[[4-[2-(4-nitrophenyl)-2-oxoethoxy]phenyl]methylidene]-3,4-dihydronaphthalen-1-one?
The InChIKey is BTAWSBOHJYXXBW-HMMYKYKNSA-N. The full InChI is InChI=1S/C25H19NO5/c27-24(19-9-11-21(12-10-19)26(29)30)16-31-22-13-5-17(6-14-22)15-20-8-7-18-3-1-2-4-23(18)25(20)28/h1-6,9-15H,7-8,16H2/b20-15+.
What are the key properties of (2E)-2-[[4-[2-(4-nitrophenyl)-2-oxoethoxy]phenyl]methylidene]-3,4-dihydronaphthalen-1-one?
(2E)-2-[[4-[2-(4-nitrophenyl)-2-oxoethoxy]phenyl]methylidene]-3,4-dihydronaphthalen-1-one has a molecular weight of 413.43 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[4-[2-(4-nitrophenyl)-2-oxoethoxy]phenyl]methylidene]-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 45028857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).