tert-butyl 3-(6-chloro-5-methoxy-10-methyl-9-oxoacridin-3-yl)-2,5-dihydropyrrole-1-carboxylate

C24H25ClN2O4 — CID 155723706

IUPACtert-butyl 3-(6-chloro-5-methoxy-10-methyl-9-oxoacridin-3-yl)-2,5-dihydropyrrole-1-carboxylate
SMILESCOc1c(Cl)ccc2c(=O)c3ccc(C4=CCN(C(=O)OC(C)(C)C)C4)cc3n(C)c12
InChIInChI=1S/C24H25ClN2O4/c1-24(2,3)31-23(29)27-11-10-15(13-27)14-6-7-16-19(12-14)26(4)20-17(21(16)28)8-9-18(25)22(20)30-5/h6-10,12H,11,13H2,1-5H3
InChIKeyXXRTURWKLCYBMF-UHFFFAOYSA-N
MW440.93 g/mol
LogP4.99
Rot. Bonds2

About tert-butyl 3-(6-chloro-5-methoxy-10-methyl-9-oxoacridin-3-yl)-2,5-dihydropyrrole-1-carboxylate

tert-butyl 3-(6-chloro-5-methoxy-10-methyl-9-oxoacridin-3-yl)-2,5-dihydropyrrole-1-carboxylate (PubChem CID 155723706) has the molecular formula C24H25ClN2O4 and a molecular weight of 440.93 g/mol. Its IUPAC name is tert-butyl 3-(6-chloro-5-methoxy-10-methyl-9-oxoacridin-3-yl)-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(6-chloro-5-methoxy-10-methyl-9-oxoacridin-3-yl)-2,5-dihydropyrrole-1-carboxylate
PubChem CID155723706
Molecular FormulaC24H25ClN2O4
Molecular Weight440.93 g/mol
Exact Mass440.15
IUPAC Nametert-butyl 3-(6-chloro-5-methoxy-10-methyl-9-oxoacridin-3-yl)-2,5-dihydropyrrole-1-carboxylate
SMILESCOc1c(Cl)ccc2c(=O)c3ccc(C4=CCN(C(=O)OC(C)(C)C)C4)cc3n(C)c12
InChIInChI=1S/C24H25ClN2O4/c1-24(2,3)31-23(29)27-11-10-15(13-27)14-6-7-16-19(12-14)26(4)20-17(21(16)28)8-9-18(25)22(20)30-5/h6-10,12H,11,13H2,1-5H3
InChIKeyXXRTURWKLCYBMF-UHFFFAOYSA-N
XLogP4.99
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.93
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2,5-dihydropyrrole-1-carboxylate
CID 155258258
tert-butyl 3-phenyl-2,5-dihydropyrrole-1-carboxylate
CID 58641264
tert-butyl 3-[3-(hydroxymethyl)phenyl]-2,5-dihydropyrrole-1-carboxylate
CID 166113960
tert-butyl 3-(2-methoxy-4-nitrophenyl)-2,5-dihydropyrrole-1-carboxylate
CID 134589298
tert-butyl 3-[6-chloro-4-(2-methyl-3H-pyridazin-5-yl)-2-pyridinyl]-2,5-dihydropyrrole-1-carboxylate
CID 145062429
tert-butyl 3-(6-nitro-3-pyridinyl)-2,5-dihydropyrrole-1-carboxylate
CID 139390065
tert-butyl 3-pyrimidin-2-yl-2,5-dihydropyrrole-1-carboxylate
CID 153394118
tert-butyl 3-[2-bromo-5-(trifluoromethyl)phenyl]-2,5-dihydropyrrole-1-carboxylate
CID 86687412
5-bromo-1,3-dihydrobenzimidazol-2-one;tert-butyl 3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate
CID 159353296
tert-butyl 3-pyrimidin-4-yl-2,5-dihydropyrrole-1-carboxylate
CID 139553316
methyl 3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrol-3-yl]pyrazine-2-carboxylate
CID 175987708
tert-butyl 3-[4-(1-methylpyrazol-3-yl)-6-(3-oxocyclopenten-1-yl)-3-pyridinyl]-2,5-dihydropyrrole-1-carboxylate
CID 168965092

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(6-chloro-5-methoxy-10-methyl-9-oxoacridin-3-yl)-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl 3-(6-chloro-5-methoxy-10-methyl-9-oxoacridin-3-yl)-2,5-dihydropyrrole-1-carboxylate (CID 155723706) is tert-butyl 3-(6-chloro-5-methoxy-10-methyl-9-oxoacridin-3-yl)-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(6-chloro-5-methoxy-10-methyl-9-oxoacridin-3-yl)-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(6-chloro-5-methoxy-10-methyl-9-oxoacridin-3-yl)-2,5-dihydropyrrole-1-carboxylate is COc1c(Cl)ccc2c(=O)c3ccc(C4=CCN(C(=O)OC(C)(C)C)C4)cc3n(C)c12.
What is the InChIKey of tert-butyl 3-(6-chloro-5-methoxy-10-methyl-9-oxoacridin-3-yl)-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is XXRTURWKLCYBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN2O4/c1-24(2,3)31-23(29)27-11-10-15(13-27)14-6-7-16-19(12-14)26(4)20-17(21(16)28)8-9-18(25)22(20)30-5/h6-10,12H,11,13H2,1-5H3.
What are the key properties of tert-butyl 3-(6-chloro-5-methoxy-10-methyl-9-oxoacridin-3-yl)-2,5-dihydropyrrole-1-carboxylate?
tert-butyl 3-(6-chloro-5-methoxy-10-methyl-9-oxoacridin-3-yl)-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 440.93 g/mol, XLogP of 4.99, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(6-chloro-5-methoxy-10-methyl-9-oxoacridin-3-yl)-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 155723706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).