(2E,5E)-2-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-5-[(3-nitrophenyl)methylidene]cyclopentan-1-one

C22H19NO6 — CID 25497272

IUPAC(2E,5E)-2-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-5-[(3-nitrophenyl)methylidene]cyclopentan-1-one
SMILESCOc1cc(/C=C2\CC/C(=C\c3cccc([N+](=O)[O-])c3)C2=O)cc2c1OCCO2
InChIInChI=1S/C22H19NO6/c1-27-19-12-15(13-20-22(19)29-8-7-28-20)10-17-6-5-16(21(17)24)9-14-3-2-4-18(11-14)23(25)26/h2-4,9-13H,5-8H2,1H3/b16-9+,17-10+
InChIKeyOUMVQGKXEAQOKO-CZCYGEDCSA-N
MW393.40 g/mol
LogP4.20
Rot. Bonds4

About (2E,5E)-2-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-5-[(3-nitrophenyl)methylidene]cyclopentan-1-one

(2E,5E)-2-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-5-[(3-nitrophenyl)methylidene]cyclopentan-1-one (PubChem CID 25497272) has the molecular formula C22H19NO6 and a molecular weight of 393.40 g/mol. Its IUPAC name is (2E,5E)-2-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-5-[(3-nitrophenyl)methylidene]cyclopentan-1-one.

Molecular Properties

Compound Name(2E,5E)-2-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-5-[(3-nitrophenyl)methylidene]cyclopentan-1-one
PubChem CID25497272
Molecular FormulaC22H19NO6
Molecular Weight393.40 g/mol
Exact Mass393.12
IUPAC Name(2E,5E)-2-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-5-[(3-nitrophenyl)methylidene]cyclopentan-1-one
SMILESCOc1cc(/C=C2\CC/C(=C\c3cccc([N+](=O)[O-])c3)C2=O)cc2c1OCCO2
InChIInChI=1S/C22H19NO6/c1-27-19-12-15(13-20-22(19)29-8-7-28-20)10-17-6-5-16(21(17)24)9-14-3-2-4-18(11-14)23(25)26/h2-4,9-13H,5-8H2,1H3/b16-9+,17-10+
InChIKeyOUMVQGKXEAQOKO-CZCYGEDCSA-N
XLogP4.20
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', '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

2-[(4-methoxyphenyl)methylidene]-5-[(3-nitrophenyl)methylidene]cyclopentan-1-one
CID 71899687
(2E,6E)-2-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-6-[(3-nitrophenyl)methylidene]cyclohexan-1-one
CID 57398745
(2E)-6-methoxy-2-[(3-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 2054595
2-[(E)-2-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-5-nitroquinoline
CID 9447581
2-[(1-methylpyrazol-4-yl)methylidene]-5-[(3-nitrophenyl)methylidene]cyclopentan-1-one
CID 91942213
(3Z,5Z)-3,5-bis[(3-nitrophenyl)methylidene]-1,1-dioxothian-4-one
CID 118732462
(2E,6E)-2-[(3-chlorophenyl)methylidene]-6-[(3-nitrophenyl)methylidene]cyclohexan-1-one
CID 57395209
5-methoxy-N-(3-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 9040810
1-(4-fluorophenyl)sulfonyl-3-[(3-nitrophenyl)methylidene]-5-[(3,4,5-trimethoxyphenyl)methylidene]piperidin-4-one
CID 175462837
2-[(3-nitrophenyl)methylidene]cycloheptane-1,3-dione
CID 21436724
(2Z)-2-[(3-nitrophenyl)methylidene]cyclohexan-1-one
CID 19958941
2,3-bis[(3-nitrophenyl)methylidene]cyclohexan-1-one
CID 164714424

Frequently Asked Questions

What is the IUPAC name of (2E,5E)-2-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-5-[(3-nitrophenyl)methylidene]cyclopentan-1-one?
The IUPAC name of (2E,5E)-2-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-5-[(3-nitrophenyl)methylidene]cyclopentan-1-one (CID 25497272) is (2E,5E)-2-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-5-[(3-nitrophenyl)methylidene]cyclopentan-1-one.
What is the SMILES notation for (2E,5E)-2-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-5-[(3-nitrophenyl)methylidene]cyclopentan-1-one?
The canonical SMILES for (2E,5E)-2-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-5-[(3-nitrophenyl)methylidene]cyclopentan-1-one is COc1cc(/C=C2\CC/C(=C\c3cccc([N+](=O)[O-])c3)C2=O)cc2c1OCCO2.
What is the InChIKey of (2E,5E)-2-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-5-[(3-nitrophenyl)methylidene]cyclopentan-1-one?
The InChIKey is OUMVQGKXEAQOKO-CZCYGEDCSA-N. The full InChI is InChI=1S/C22H19NO6/c1-27-19-12-15(13-20-22(19)29-8-7-28-20)10-17-6-5-16(21(17)24)9-14-3-2-4-18(11-14)23(25)26/h2-4,9-13H,5-8H2,1H3/b16-9+,17-10+.
What are the key properties of (2E,5E)-2-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-5-[(3-nitrophenyl)methylidene]cyclopentan-1-one?
(2E,5E)-2-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-5-[(3-nitrophenyl)methylidene]cyclopentan-1-one has a molecular weight of 393.40 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5E)-2-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-5-[(3-nitrophenyl)methylidene]cyclopentan-1-one is sourced from PubChem (CID 25497272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).