ethyl 2-[4-(naphthalen-2-ylmethyl)-1-(4-nitrophenyl)-2,5-dioxopyrrol-3-yl]acetate

C25H20N2O6 — CID 166163576

IUPACethyl 2-[4-(naphthalen-2-ylmethyl)-1-(4-nitrophenyl)-2,5-dioxopyrrol-3-yl]acetate
SMILESCCOC(=O)CC1=C(Cc2ccc3ccccc3c2)C(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C25H20N2O6/c1-2-33-23(28)15-22-21(14-16-7-8-17-5-3-4-6-18(17)13-16)24(29)26(25(22)30)19-9-11-20(12-10-19)27(31)32/h3-13H,2,14-15H2,1H3
InChIKeyLXLQACDDBPXTRW-UHFFFAOYSA-N
MW444.44 g/mol
LogP4.11
Rot. Bonds7

About ethyl 2-[4-(naphthalen-2-ylmethyl)-1-(4-nitrophenyl)-2,5-dioxopyrrol-3-yl]acetate

ethyl 2-[4-(naphthalen-2-ylmethyl)-1-(4-nitrophenyl)-2,5-dioxopyrrol-3-yl]acetate (PubChem CID 166163576) has the molecular formula C25H20N2O6 and a molecular weight of 444.44 g/mol. Its IUPAC name is ethyl 2-[4-(naphthalen-2-ylmethyl)-1-(4-nitrophenyl)-2,5-dioxopyrrol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(naphthalen-2-ylmethyl)-1-(4-nitrophenyl)-2,5-dioxopyrrol-3-yl]acetate
PubChem CID166163576
Molecular FormulaC25H20N2O6
Molecular Weight444.44 g/mol
Exact Mass444.13
IUPAC Nameethyl 2-[4-(naphthalen-2-ylmethyl)-1-(4-nitrophenyl)-2,5-dioxopyrrol-3-yl]acetate
SMILESCCOC(=O)CC1=C(Cc2ccc3ccccc3c2)C(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C25H20N2O6/c1-2-33-23(28)15-22-21(14-16-7-8-17-5-3-4-6-18(17)13-16)24(29)26(25(22)30)19-9-11-20(12-10-19)27(31)32/h3-13H,2,14-15H2,1H3
InChIKeyLXLQACDDBPXTRW-UHFFFAOYSA-N
XLogP4.11
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[4-(naphthalen-2-ylmethyl)-1-(4-nitrophenyl)-2,5-dioxopyrrol-3-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(naphthalen-2-ylmethyl)-1-(4-nitrophenyl)-2,5-dioxopyrrol-3-yl]acetate?
The IUPAC name of ethyl 2-[4-(naphthalen-2-ylmethyl)-1-(4-nitrophenyl)-2,5-dioxopyrrol-3-yl]acetate (CID 166163576) is ethyl 2-[4-(naphthalen-2-ylmethyl)-1-(4-nitrophenyl)-2,5-dioxopyrrol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[4-(naphthalen-2-ylmethyl)-1-(4-nitrophenyl)-2,5-dioxopyrrol-3-yl]acetate?
The canonical SMILES for ethyl 2-[4-(naphthalen-2-ylmethyl)-1-(4-nitrophenyl)-2,5-dioxopyrrol-3-yl]acetate is CCOC(=O)CC1=C(Cc2ccc3ccccc3c2)C(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O.
What is the InChIKey of ethyl 2-[4-(naphthalen-2-ylmethyl)-1-(4-nitrophenyl)-2,5-dioxopyrrol-3-yl]acetate?
The InChIKey is LXLQACDDBPXTRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O6/c1-2-33-23(28)15-22-21(14-16-7-8-17-5-3-4-6-18(17)13-16)24(29)26(25(22)30)19-9-11-20(12-10-19)27(31)32/h3-13H,2,14-15H2,1H3.
What are the key properties of ethyl 2-[4-(naphthalen-2-ylmethyl)-1-(4-nitrophenyl)-2,5-dioxopyrrol-3-yl]acetate?
ethyl 2-[4-(naphthalen-2-ylmethyl)-1-(4-nitrophenyl)-2,5-dioxopyrrol-3-yl]acetate has a molecular weight of 444.44 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(naphthalen-2-ylmethyl)-1-(4-nitrophenyl)-2,5-dioxopyrrol-3-yl]acetate is sourced from PubChem (CID 166163576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).