[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate

C26H20ClNO5 — CID 5108243

IUPAC[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate
SMILESC=CCn1c(C)cc(C(=O)COC(=O)c2ccc3c(c2Cl)C(=O)c2ccccc2C3=O)c1C
InChIInChI=1S/C26H20ClNO5/c1-4-11-28-14(2)12-20(15(28)3)21(29)13-33-26(32)19-10-9-18-22(23(19)27)25(31)17-8-6-5-7-16(17)24(18)30/h4-10,12H,1,11,13H2,2-3H3
InChIKeyXJVBWJJOSVBJDN-UHFFFAOYSA-N
MW461.90 g/mol
LogP4.76
Rot. Bonds6

About [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate

[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate (PubChem CID 5108243) has the molecular formula C26H20ClNO5 and a molecular weight of 461.90 g/mol. Its IUPAC name is [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate.

Molecular Properties

Compound Name[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate
PubChem CID5108243
Molecular FormulaC26H20ClNO5
Molecular Weight461.90 g/mol
Exact Mass461.10
IUPAC Name[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate
SMILESC=CCn1c(C)cc(C(=O)COC(=O)c2ccc3c(c2Cl)C(=O)c2ccccc2C3=O)c1C
InChIInChI=1S/C26H20ClNO5/c1-4-11-28-14(2)12-20(15(28)3)21(29)13-33-26(32)19-10-9-18-22(23(19)27)25(31)17-8-6-5-7-16(17)24(18)30/h4-10,12H,1,11,13H2,2-3H3
InChIKeyXJVBWJJOSVBJDN-UHFFFAOYSA-N
XLogP4.76
TPSA82.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.90
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-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

[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 4024911
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(4-chlorobenzoyl)benzoate
CID 2083733
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 4785231
(2-amino-2-oxoethyl) 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 3418613
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 2659489
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 8836838
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 2670554
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 2400002
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxylate
CID 3393312
[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl] 9,10-dioxoanthracene-1-carboxylate
CID 42984340
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate
CID 46605384
[2-(4-methylanilino)-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 42962816

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate?
The IUPAC name of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate (CID 5108243) is [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate.
What is the SMILES notation for [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate?
The canonical SMILES for [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate is C=CCn1c(C)cc(C(=O)COC(=O)c2ccc3c(c2Cl)C(=O)c2ccccc2C3=O)c1C.
What is the InChIKey of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate?
The InChIKey is XJVBWJJOSVBJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClNO5/c1-4-11-28-14(2)12-20(15(28)3)21(29)13-33-26(32)19-10-9-18-22(23(19)27)25(31)17-8-6-5-7-16(17)24(18)30/h4-10,12H,1,11,13H2,2-3H3.
What are the key properties of [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate?
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate has a molecular weight of 461.90 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate is sourced from PubChem (CID 5108243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).