[2-(4,5-dimethoxy-2-nitrophenyl)cyclopenten-1-yl]-(3,4-dimethoxyphenyl)methanone

C22H23NO7 — CID 118987422

IUPAC[2-(4,5-dimethoxy-2-nitrophenyl)cyclopenten-1-yl]-(3,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)C2=C(c3cc(OC)c(OC)cc3[N+](=O)[O-])CCC2)cc1OC
InChIInChI=1S/C22H23NO7/c1-27-18-9-8-13(10-19(18)28-2)22(24)15-7-5-6-14(15)16-11-20(29-3)21(30-4)12-17(16)23(25)26/h8-12H,5-7H2,1-4H3
InChIKeyONJJXRMEXQTQKH-UHFFFAOYSA-N
MW413.43 g/mol
LogP4.45
Rot. Bonds8

About [2-(4,5-dimethoxy-2-nitrophenyl)cyclopenten-1-yl]-(3,4-dimethoxyphenyl)methanone

[2-(4,5-dimethoxy-2-nitrophenyl)cyclopenten-1-yl]-(3,4-dimethoxyphenyl)methanone (PubChem CID 118987422) has the molecular formula C22H23NO7 and a molecular weight of 413.43 g/mol. Its IUPAC name is [2-(4,5-dimethoxy-2-nitrophenyl)cyclopenten-1-yl]-(3,4-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[2-(4,5-dimethoxy-2-nitrophenyl)cyclopenten-1-yl]-(3,4-dimethoxyphenyl)methanone
PubChem CID118987422
Molecular FormulaC22H23NO7
Molecular Weight413.43 g/mol
Exact Mass413.15
IUPAC Name[2-(4,5-dimethoxy-2-nitrophenyl)cyclopenten-1-yl]-(3,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)C2=C(c3cc(OC)c(OC)cc3[N+](=O)[O-])CCC2)cc1OC
InChIInChI=1S/C22H23NO7/c1-27-18-9-8-13(10-19(18)28-2)22(24)15-7-5-6-14(15)16-11-20(29-3)21(30-4)12-17(16)23(25)26/h8-12H,5-7H2,1-4H3
InChIKeyONJJXRMEXQTQKH-UHFFFAOYSA-N
XLogP4.45
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(4,5-dimethoxy-2-nitrophenyl)cyclopenten-1-yl]-(3,4-dimethoxyphenyl)methanone?
The IUPAC name of [2-(4,5-dimethoxy-2-nitrophenyl)cyclopenten-1-yl]-(3,4-dimethoxyphenyl)methanone (CID 118987422) is [2-(4,5-dimethoxy-2-nitrophenyl)cyclopenten-1-yl]-(3,4-dimethoxyphenyl)methanone.
What is the SMILES notation for [2-(4,5-dimethoxy-2-nitrophenyl)cyclopenten-1-yl]-(3,4-dimethoxyphenyl)methanone?
The canonical SMILES for [2-(4,5-dimethoxy-2-nitrophenyl)cyclopenten-1-yl]-(3,4-dimethoxyphenyl)methanone is COc1ccc(C(=O)C2=C(c3cc(OC)c(OC)cc3[N+](=O)[O-])CCC2)cc1OC.
What is the InChIKey of [2-(4,5-dimethoxy-2-nitrophenyl)cyclopenten-1-yl]-(3,4-dimethoxyphenyl)methanone?
The InChIKey is ONJJXRMEXQTQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO7/c1-27-18-9-8-13(10-19(18)28-2)22(24)15-7-5-6-14(15)16-11-20(29-3)21(30-4)12-17(16)23(25)26/h8-12H,5-7H2,1-4H3.
What are the key properties of [2-(4,5-dimethoxy-2-nitrophenyl)cyclopenten-1-yl]-(3,4-dimethoxyphenyl)methanone?
[2-(4,5-dimethoxy-2-nitrophenyl)cyclopenten-1-yl]-(3,4-dimethoxyphenyl)methanone has a molecular weight of 413.43 g/mol, XLogP of 4.45, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4,5-dimethoxy-2-nitrophenyl)cyclopenten-1-yl]-(3,4-dimethoxyphenyl)methanone is sourced from PubChem (CID 118987422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).