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

C26H20ClNO7 — CID 5176360

IUPACethyl 5-[2-(1-chloro-9,10-dioxoanthracene-2-carbonyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2ccc3c(c2Cl)C(=O)c2ccccc2C3=O)c1C
InChIInChI=1S/C26H20ClNO7/c1-4-34-26(33)19-12(2)22(28-13(19)3)18(29)11-35-25(32)17-10-9-16-20(21(17)27)24(31)15-8-6-5-7-14(15)23(16)30/h5-10,28H,4,11H2,1-3H3
InChIKeyOAOBETSMOYEEPO-UHFFFAOYSA-N
MW493.90 g/mol
LogP4.28
Rot. Bonds6

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

ethyl 5-[2-(1-chloro-9,10-dioxoanthracene-2-carbonyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 5176360) has the molecular formula C26H20ClNO7 and a molecular weight of 493.90 g/mol. Its IUPAC name is ethyl 5-[2-(1-chloro-9,10-dioxoanthracene-2-carbonyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(1-chloro-9,10-dioxoanthracene-2-carbonyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID5176360
Molecular FormulaC26H20ClNO7
Molecular Weight493.90 g/mol
Exact Mass493.09
IUPAC Nameethyl 5-[2-(1-chloro-9,10-dioxoanthracene-2-carbonyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2ccc3c(c2Cl)C(=O)c2ccccc2C3=O)c1C
InChIInChI=1S/C26H20ClNO7/c1-4-34-26(33)19-12(2)22(28-13(19)3)18(29)11-35-25(32)17-10-9-16-20(21(17)27)24(31)15-8-6-5-7-14(15)23(16)30/h5-10,28H,4,11H2,1-3H3
InChIKeyOAOBETSMOYEEPO-UHFFFAOYSA-N
XLogP4.28
TPSA119.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.90
LogP ≤ 54.28
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-(1-chloro-9,10-dioxoanthracene-2-carbonyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

ethyl 5-[2-(9,10-dioxoanthracene-1-carbonyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 5239860
ethyl 2,4-dimethyl-5-[2-(naphthalene-1-carbonyloxy)acetyl]-1H-pyrrole-3-carboxylate
CID 5145291
(2-amino-2-oxoethyl) 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 3418613
2-ethoxyethyl 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 55354845
ethyl 5-[2-(3-hydroxynaphthalene-2-carbonyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2098440
ethyl 5-[2-(5-bromo-2-chlorobenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16524579
ethyl 5-[2-(1,4-dihydroxynaphthalene-2-carbonyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 3652040
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate
CID 32544911
ethyl 5-[2-(2,5-dimethylbenzoyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 5017146
ethyl 2,4-dimethyl-5-[2-(2-methylfuran-3-carbonyl)oxyacetyl]-1H-pyrrole-3-carboxylate
CID 8967328
[2-(4-ethoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 2078594
[2-(4-methylanilino)-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 42962816

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(1-chloro-9,10-dioxoanthracene-2-carbonyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[2-(1-chloro-9,10-dioxoanthracene-2-carbonyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 5176360) is ethyl 5-[2-(1-chloro-9,10-dioxoanthracene-2-carbonyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-(1-chloro-9,10-dioxoanthracene-2-carbonyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-(1-chloro-9,10-dioxoanthracene-2-carbonyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2ccc3c(c2Cl)C(=O)c2ccccc2C3=O)c1C.
What is the InChIKey of ethyl 5-[2-(1-chloro-9,10-dioxoanthracene-2-carbonyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is OAOBETSMOYEEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClNO7/c1-4-34-26(33)19-12(2)22(28-13(19)3)18(29)11-35-25(32)17-10-9-16-20(21(17)27)24(31)15-8-6-5-7-14(15)23(16)30/h5-10,28H,4,11H2,1-3H3.
What are the key properties of ethyl 5-[2-(1-chloro-9,10-dioxoanthracene-2-carbonyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[2-(1-chloro-9,10-dioxoanthracene-2-carbonyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 493.90 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(1-chloro-9,10-dioxoanthracene-2-carbonyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 5176360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).