ethyl 4-[2-cyclohepta-1,3,6-trien-1-yl-3-(4-hydroxybenzoyl)-4,5-dioxopyrrolidin-1-yl]benzoate

C27H23NO6 — CID 145485523

IUPACethyl 4-[2-cyclohepta-1,3,6-trien-1-yl-3-(4-hydroxybenzoyl)-4,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)C(=O)C(C(=O)c3ccc(O)cc3)C2C2=CC=CCC=C2)cc1
InChIInChI=1S/C27H23NO6/c1-2-34-27(33)19-9-13-20(14-10-19)28-23(17-7-5-3-4-6-8-17)22(25(31)26(28)32)24(30)18-11-15-21(29)16-12-18/h3,5-16,22-23,29H,2,4H2,1H3
InChIKeyDHXIAZMOVGPXSJ-UHFFFAOYSA-N
MW457.48 g/mol
LogP3.79
Rot. Bonds6

About ethyl 4-[2-cyclohepta-1,3,6-trien-1-yl-3-(4-hydroxybenzoyl)-4,5-dioxopyrrolidin-1-yl]benzoate

ethyl 4-[2-cyclohepta-1,3,6-trien-1-yl-3-(4-hydroxybenzoyl)-4,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 145485523) has the molecular formula C27H23NO6 and a molecular weight of 457.48 g/mol. Its IUPAC name is ethyl 4-[2-cyclohepta-1,3,6-trien-1-yl-3-(4-hydroxybenzoyl)-4,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-cyclohepta-1,3,6-trien-1-yl-3-(4-hydroxybenzoyl)-4,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID145485523
Molecular FormulaC27H23NO6
Molecular Weight457.48 g/mol
Exact Mass457.15
IUPAC Nameethyl 4-[2-cyclohepta-1,3,6-trien-1-yl-3-(4-hydroxybenzoyl)-4,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)C(=O)C(C(=O)c3ccc(O)cc3)C2C2=CC=CCC=C2)cc1
InChIInChI=1S/C27H23NO6/c1-2-34-27(33)19-9-13-20(14-10-19)28-23(17-7-5-3-4-6-8-17)22(25(31)26(28)32)24(30)18-11-15-21(29)16-12-18/h3,5-16,22-23,29H,2,4H2,1H3
InChIKeyDHXIAZMOVGPXSJ-UHFFFAOYSA-N
XLogP3.79
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-cyclohepta-1,3,6-trien-1-yl-3-(4-hydroxybenzoyl)-4,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of ethyl 4-[2-cyclohepta-1,3,6-trien-1-yl-3-(4-hydroxybenzoyl)-4,5-dioxopyrrolidin-1-yl]benzoate (CID 145485523) is ethyl 4-[2-cyclohepta-1,3,6-trien-1-yl-3-(4-hydroxybenzoyl)-4,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[2-cyclohepta-1,3,6-trien-1-yl-3-(4-hydroxybenzoyl)-4,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[2-cyclohepta-1,3,6-trien-1-yl-3-(4-hydroxybenzoyl)-4,5-dioxopyrrolidin-1-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)C(=O)C(C(=O)c3ccc(O)cc3)C2C2=CC=CCC=C2)cc1.
What is the InChIKey of ethyl 4-[2-cyclohepta-1,3,6-trien-1-yl-3-(4-hydroxybenzoyl)-4,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is DHXIAZMOVGPXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO6/c1-2-34-27(33)19-9-13-20(14-10-19)28-23(17-7-5-3-4-6-8-17)22(25(31)26(28)32)24(30)18-11-15-21(29)16-12-18/h3,5-16,22-23,29H,2,4H2,1H3.
What are the key properties of ethyl 4-[2-cyclohepta-1,3,6-trien-1-yl-3-(4-hydroxybenzoyl)-4,5-dioxopyrrolidin-1-yl]benzoate?
ethyl 4-[2-cyclohepta-1,3,6-trien-1-yl-3-(4-hydroxybenzoyl)-4,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 457.48 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-cyclohepta-1,3,6-trien-1-yl-3-(4-hydroxybenzoyl)-4,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 145485523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).