2-[(4-methoxyphenyl)methylidene]-5-[(3-nitrophenyl)methylidene]cyclopentan-1-one

C20H17NO4 — CID 71899687

IUPAC2-[(4-methoxyphenyl)methylidene]-5-[(3-nitrophenyl)methylidene]cyclopentan-1-one
SMILESCOc1ccc(C=C2CCC(=Cc3cccc([N+](=O)[O-])c3)C2=O)cc1
InChIInChI=1S/C20H17NO4/c1-25-19-9-5-14(6-10-19)11-16-7-8-17(20(16)22)12-15-3-2-4-18(13-15)21(23)24/h2-6,9-13H,7-8H2,1H3
InChIKeyDBSJMESCDIMEHE-UHFFFAOYSA-N
MW335.36 g/mol
LogP4.43
Rot. Bonds4

About 2-[(4-methoxyphenyl)methylidene]-5-[(3-nitrophenyl)methylidene]cyclopentan-1-one

2-[(4-methoxyphenyl)methylidene]-5-[(3-nitrophenyl)methylidene]cyclopentan-1-one (PubChem CID 71899687) has the molecular formula C20H17NO4 and a molecular weight of 335.36 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methylidene]-5-[(3-nitrophenyl)methylidene]cyclopentan-1-one.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methylidene]-5-[(3-nitrophenyl)methylidene]cyclopentan-1-one
PubChem CID71899687
Molecular FormulaC20H17NO4
Molecular Weight335.36 g/mol
Exact Mass335.12
IUPAC Name2-[(4-methoxyphenyl)methylidene]-5-[(3-nitrophenyl)methylidene]cyclopentan-1-one
SMILESCOc1ccc(C=C2CCC(=Cc3cccc([N+](=O)[O-])c3)C2=O)cc1
InChIInChI=1S/C20H17NO4/c1-25-19-9-5-14(6-10-19)11-16-7-8-17(20(16)22)12-15-3-2-4-18(13-15)21(23)24/h2-6,9-13H,7-8H2,1H3
InChIKeyDBSJMESCDIMEHE-UHFFFAOYSA-N
XLogP4.43
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(2E)-6-methoxy-2-[(3-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 2054595
6-methoxy-2-[(4-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 756883
(2Z)-6-methoxy-2-[(4-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 2054596
(2E,5E)-2-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-5-[(3-nitrophenyl)methylidene]cyclopentan-1-one
CID 25497272
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
(2Z)-2-[(3-nitrophenyl)methylidene]cyclohexan-1-one
CID 19958941
(2E)-2-benzylidene-5-[(3,5-dimethoxyphenyl)methylidene]cyclopentan-1-one
CID 154112357
(5R,9E)-5-(4-methoxyphenyl)-9-[(4-methoxyphenyl)methylidene]-2-[(3-nitrophenyl)methylidene]-5,6,7,8-tetrahydro-[1,3]thiazolo[2,3-b]quinazolin-3-one
CID 129438931
(2E,6E)-2-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-6-[(3-nitrophenyl)methylidene]cyclohexan-1-one
CID 57398745
5-[(4-methoxyphenyl)methylidene]-2-[(3-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135486560

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methylidene]-5-[(3-nitrophenyl)methylidene]cyclopentan-1-one?
The IUPAC name of 2-[(4-methoxyphenyl)methylidene]-5-[(3-nitrophenyl)methylidene]cyclopentan-1-one (CID 71899687) is 2-[(4-methoxyphenyl)methylidene]-5-[(3-nitrophenyl)methylidene]cyclopentan-1-one.
What is the SMILES notation for 2-[(4-methoxyphenyl)methylidene]-5-[(3-nitrophenyl)methylidene]cyclopentan-1-one?
The canonical SMILES for 2-[(4-methoxyphenyl)methylidene]-5-[(3-nitrophenyl)methylidene]cyclopentan-1-one is COc1ccc(C=C2CCC(=Cc3cccc([N+](=O)[O-])c3)C2=O)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methylidene]-5-[(3-nitrophenyl)methylidene]cyclopentan-1-one?
The InChIKey is DBSJMESCDIMEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO4/c1-25-19-9-5-14(6-10-19)11-16-7-8-17(20(16)22)12-15-3-2-4-18(13-15)21(23)24/h2-6,9-13H,7-8H2,1H3.
What are the key properties of 2-[(4-methoxyphenyl)methylidene]-5-[(3-nitrophenyl)methylidene]cyclopentan-1-one?
2-[(4-methoxyphenyl)methylidene]-5-[(3-nitrophenyl)methylidene]cyclopentan-1-one has a molecular weight of 335.36 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methylidene]-5-[(3-nitrophenyl)methylidene]cyclopentan-1-one is sourced from PubChem (CID 71899687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).