ethyl 5-[2-(9,10-dioxoanthracene-1-carbonyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C26H21NO7 — CID 5239860

IUPACethyl 5-[2-(9,10-dioxoanthracene-1-carbonyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2cccc3c2C(=O)c2ccccc2C3=O)c1C
InChIInChI=1S/C26H21NO7/c1-4-33-26(32)20-13(2)22(27-14(20)3)19(28)12-34-25(31)18-11-7-10-17-21(18)24(30)16-9-6-5-8-15(16)23(17)29/h5-11,27H,4,12H2,1-3H3
InChIKeyMFMTYPWJAZKNPY-UHFFFAOYSA-N
MW459.45 g/mol
LogP3.62
Rot. Bonds6

About ethyl 5-[2-(9,10-dioxoanthracene-1-carbonyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[2-(9,10-dioxoanthracene-1-carbonyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 5239860) has the molecular formula C26H21NO7 and a molecular weight of 459.45 g/mol. Its IUPAC name is ethyl 5-[2-(9,10-dioxoanthracene-1-carbonyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(9,10-dioxoanthracene-1-carbonyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID5239860
Molecular FormulaC26H21NO7
Molecular Weight459.45 g/mol
Exact Mass459.13
IUPAC Nameethyl 5-[2-(9,10-dioxoanthracene-1-carbonyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2cccc3c2C(=O)c2ccccc2C3=O)c1C
InChIInChI=1S/C26H21NO7/c1-4-33-26(32)20-13(2)22(27-14(20)3)19(28)12-34-25(31)18-11-7-10-17-21(18)24(30)16-9-6-5-8-15(16)23(17)29/h5-11,27H,4,12H2,1-3H3
InChIKeyMFMTYPWJAZKNPY-UHFFFAOYSA-N
XLogP3.62
TPSA119.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.45
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze ethyl 5-[2-(9,10-dioxoanthracene-1-carbonyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 5-[2-(1-chloro-9,10-dioxoanthracene-2-carbonyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 5176360
ethyl 2,4-dimethyl-5-[2-(naphthalene-1-carbonyloxy)acetyl]-1H-pyrrole-3-carboxylate
CID 5145291
ethyl 2,4-dimethyl-5-[2-(2-methylfuran-3-carbonyl)oxyacetyl]-1H-pyrrole-3-carboxylate
CID 8967328
ethyl 5-[2-(3-hydroxynaphthalene-2-carbonyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2098440
ethyl 5-[2-(1,4-dihydroxynaphthalene-2-carbonyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 3652040
ethyl 4-[2-[2-(difluoromethoxy)benzoyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 16600824
ethyl 5-[2-(2,5-dimethylbenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 5017146
2-O-ethyl 4-O-[2-(2-methoxyphenyl)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 16501844
[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 2078594
[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 1,3-benzothiazole-2-carboxylate
CID 2340177
ethyl 5-[2-(5-bromo-2-chlorobenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16524579
ethyl 2,4-dimethyl-5-[2-[(2S)-2-phenylsulfanylpropanoyl]oxyacetyl]-1H-pyrrole-3-carboxylate
CID 40564817

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(9,10-dioxoanthracene-1-carbonyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[2-(9,10-dioxoanthracene-1-carbonyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 5239860) is ethyl 5-[2-(9,10-dioxoanthracene-1-carbonyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-(9,10-dioxoanthracene-1-carbonyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-(9,10-dioxoanthracene-1-carbonyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2cccc3c2C(=O)c2ccccc2C3=O)c1C.
What is the InChIKey of ethyl 5-[2-(9,10-dioxoanthracene-1-carbonyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is MFMTYPWJAZKNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO7/c1-4-33-26(32)20-13(2)22(27-14(20)3)19(28)12-34-25(31)18-11-7-10-17-21(18)24(30)16-9-6-5-8-15(16)23(17)29/h5-11,27H,4,12H2,1-3H3.
What are the key properties of ethyl 5-[2-(9,10-dioxoanthracene-1-carbonyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[2-(9,10-dioxoanthracene-1-carbonyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 459.45 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(9,10-dioxoanthracene-1-carbonyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 5239860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).