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'}

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Related Compounds

[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 2-naphthalen-2-ylacetate
CID 7828504
(5Z)-5-[[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-(4-nitrophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126336250
ethyl 2-(4-amino-3-nitrophenyl)acetate
CID 23450314
(4-nitrophenyl)methyl naphthalene-2-carboxylate
CID 2507538
ethyl 3-(4-nitrophenyl)-2-oxopropanoate
CID 15716402
2-(2,4-dinitrophenyl)acetic acid;ethyl 2-(2,4-dinitrophenyl)acetate
CID 173386473
ethyl 1-(4-methoxyphenyl)-2-methyl-4-[(4-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 1331202
ethyl (4Z)-1-(4-methoxyphenyl)-2-methyl-4-[(4-nitrophenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 2301124
ethyl 2-[[2-(4-nitrophenyl)-3-phenyl-1,2,4-thiadiazol-5-ylidene]amino]acetate
CID 57326223
ethyl 2-[4-(4-nitrophenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 17361192
ethyl 2-(5-nitro-1H-indol-2-yl)acetate
CID 101024398
ethyl 2-[3-[(4-nitrophenyl)sulfonylmethyl]phenyl]acetate
CID 130409188

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).