1-acetyl-4-(2-ethoxy-2-oxoethyl)-3-nitro-2-(2-phenylethenyl)cyclopentane-1-carboxylic acid

C20H23NO7 — CID 68774470

IUPAC1-acetyl-4-(2-ethoxy-2-oxoethyl)-3-nitro-2-(2-phenylethenyl)cyclopentane-1-carboxylic acid
SMILESCCOC(=O)CC1CC(C(C)=O)(C(=O)O)C(C=Cc2ccccc2)C1[N+](=O)[O-]
InChIInChI=1S/C20H23NO7/c1-3-28-17(23)11-15-12-20(13(2)22,19(24)25)16(18(15)21(26)27)10-9-14-7-5-4-6-8-14/h4-10,15-16,18H,3,11-12H2,1-2H3,(H,24,25)
InChIKeyYQKFHFKMHHRAIX-UHFFFAOYSA-N
MW389.40 g/mol
LogP2.59
Rot. Bonds8

About 1-acetyl-4-(2-ethoxy-2-oxoethyl)-3-nitro-2-(2-phenylethenyl)cyclopentane-1-carboxylic acid

1-acetyl-4-(2-ethoxy-2-oxoethyl)-3-nitro-2-(2-phenylethenyl)cyclopentane-1-carboxylic acid (PubChem CID 68774470) has the molecular formula C20H23NO7 and a molecular weight of 389.40 g/mol. Its IUPAC name is 1-acetyl-4-(2-ethoxy-2-oxoethyl)-3-nitro-2-(2-phenylethenyl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-acetyl-4-(2-ethoxy-2-oxoethyl)-3-nitro-2-(2-phenylethenyl)cyclopentane-1-carboxylic acid
PubChem CID68774470
Molecular FormulaC20H23NO7
Molecular Weight389.40 g/mol
Exact Mass389.15
IUPAC Name1-acetyl-4-(2-ethoxy-2-oxoethyl)-3-nitro-2-(2-phenylethenyl)cyclopentane-1-carboxylic acid
SMILESCCOC(=O)CC1CC(C(C)=O)(C(=O)O)C(C=Cc2ccccc2)C1[N+](=O)[O-]
InChIInChI=1S/C20H23NO7/c1-3-28-17(23)11-15-12-20(13(2)22,19(24)25)16(18(15)21(26)27)10-9-14-7-5-4-6-8-14/h4-10,15-16,18H,3,11-12H2,1-2H3,(H,24,25)
InChIKeyYQKFHFKMHHRAIX-UHFFFAOYSA-N
XLogP2.59
TPSA123.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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 1-acetyl-4-(2-ethoxy-2-oxoethyl)-3-nitro-2-(2-phenylethenyl)cyclopentane-1-carboxylic acid?
The IUPAC name of 1-acetyl-4-(2-ethoxy-2-oxoethyl)-3-nitro-2-(2-phenylethenyl)cyclopentane-1-carboxylic acid (CID 68774470) is 1-acetyl-4-(2-ethoxy-2-oxoethyl)-3-nitro-2-(2-phenylethenyl)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-acetyl-4-(2-ethoxy-2-oxoethyl)-3-nitro-2-(2-phenylethenyl)cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-acetyl-4-(2-ethoxy-2-oxoethyl)-3-nitro-2-(2-phenylethenyl)cyclopentane-1-carboxylic acid is CCOC(=O)CC1CC(C(C)=O)(C(=O)O)C(C=Cc2ccccc2)C1[N+](=O)[O-].
What is the InChIKey of 1-acetyl-4-(2-ethoxy-2-oxoethyl)-3-nitro-2-(2-phenylethenyl)cyclopentane-1-carboxylic acid?
The InChIKey is YQKFHFKMHHRAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO7/c1-3-28-17(23)11-15-12-20(13(2)22,19(24)25)16(18(15)21(26)27)10-9-14-7-5-4-6-8-14/h4-10,15-16,18H,3,11-12H2,1-2H3,(H,24,25).
What are the key properties of 1-acetyl-4-(2-ethoxy-2-oxoethyl)-3-nitro-2-(2-phenylethenyl)cyclopentane-1-carboxylic acid?
1-acetyl-4-(2-ethoxy-2-oxoethyl)-3-nitro-2-(2-phenylethenyl)cyclopentane-1-carboxylic acid has a molecular weight of 389.40 g/mol, XLogP of 2.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-4-(2-ethoxy-2-oxoethyl)-3-nitro-2-(2-phenylethenyl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 68774470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).