dimethyl 2-[9-methoxycarbonyl-2-(4-methoxyphenyl)-3-methylazuleno[1,2-c]pyrrol-1-yl]but-2-enedioate

C28H25NO7 — CID 23244264

IUPACdimethyl 2-[9-methoxycarbonyl-2-(4-methoxyphenyl)-3-methylazuleno[1,2-c]pyrrol-1-yl]but-2-enedioate
SMILESCOC(=O)C=C(C(=O)OC)c1c2c(C(=O)OC)c3cccccc-3c2c(C)n1-c1ccc(OC)cc1
InChIInChI=1S/C28H25NO7/c1-16-23-19-9-7-6-8-10-20(19)24(28(32)36-5)25(23)26(21(27(31)35-4)15-22(30)34-3)29(16)17-11-13-18(33-2)14-12-17/h6-15H,1-5H3
InChIKeyZMPULCBYUDTUQS-UHFFFAOYSA-N
MW487.51 g/mol
LogP4.57
Rot. Bonds6

About dimethyl 2-[9-methoxycarbonyl-2-(4-methoxyphenyl)-3-methylazuleno[1,2-c]pyrrol-1-yl]but-2-enedioate

dimethyl 2-[9-methoxycarbonyl-2-(4-methoxyphenyl)-3-methylazuleno[1,2-c]pyrrol-1-yl]but-2-enedioate (PubChem CID 23244264) has the molecular formula C28H25NO7 and a molecular weight of 487.51 g/mol. Its IUPAC name is dimethyl 2-[9-methoxycarbonyl-2-(4-methoxyphenyl)-3-methylazuleno[1,2-c]pyrrol-1-yl]but-2-enedioate.

Molecular Properties

Compound Namedimethyl 2-[9-methoxycarbonyl-2-(4-methoxyphenyl)-3-methylazuleno[1,2-c]pyrrol-1-yl]but-2-enedioate
PubChem CID23244264
Molecular FormulaC28H25NO7
Molecular Weight487.51 g/mol
Exact Mass487.16
IUPAC Namedimethyl 2-[9-methoxycarbonyl-2-(4-methoxyphenyl)-3-methylazuleno[1,2-c]pyrrol-1-yl]but-2-enedioate
SMILESCOC(=O)C=C(C(=O)OC)c1c2c(C(=O)OC)c3cccccc-3c2c(C)n1-c1ccc(OC)cc1
InChIInChI=1S/C28H25NO7/c1-16-23-19-9-7-6-8-10-20(19)24(28(32)36-5)25(23)26(21(27(31)35-4)15-22(30)34-3)29(16)17-11-13-18(33-2)14-12-17/h6-15H,1-5H3
InChIKeyZMPULCBYUDTUQS-UHFFFAOYSA-N
XLogP4.57
TPSA93.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.51
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze dimethyl 2-[9-methoxycarbonyl-2-(4-methoxyphenyl)-3-methylazuleno[1,2-c]pyrrol-1-yl]but-2-enedioate with MolForge

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Related Compounds

dimethyl (Z)-2-(9-cyano-3-methyl-2-phenylazuleno[1,2-c]pyrrol-1-yl)but-2-enedioate
CID 15514253
dimethyl (Z)-2-[2-(4-bromophenyl)-9-cyano-3-methylazuleno[1,2-c]pyrrol-1-yl]but-2-enedioate
CID 15514257
dimethyl (Z)-2-(7-methoxycarbonyl-2-methyl-6-phenyl-3H-pyrrolo[2,1-e]tetrazol-2-ium-5-yl)but-2-enedioate
CID 10834664
ethyl 1-(4-methoxyphenyl)-2,5-dimethyl-4-phenylpyrrole-3-carboxylate
CID 102185323
methyl (E)-3-[[1-(4-methoxyphenyl)-2-oxo-4-phenylazetidin-3-yl]amino]but-2-enoate
CID 70575634
1-(4-methoxyphenyl)-2-methylindole-3-carboxylic acid
CID 172684717
dimethyl 2-fluoro-5-(4-methoxyphenyl)-1-phenylpyrrole-3,4-dicarboxylate
CID 10524017
dimethyl (2R,5R)-1-(4-methoxyphenyl)-2,5-diphenyl-2,5-dihydropyrrole-3,4-dicarboxylate
CID 9499901
methyl (E)-3-(4-methoxyphenyl)but-2-enoate
CID 11074539
methyl (Z)-4-bromo-3-(4-methoxyphenyl)but-2-enoate
CID 131873738
anisole;methyl 4-methoxybenzoate
CID 158093995
ethyl N-[5-benzoyl-4-ethyl-3-(4-methoxyphenyl)-2-oxoimidazol-1-yl]carbamate
CID 134932352

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[9-methoxycarbonyl-2-(4-methoxyphenyl)-3-methylazuleno[1,2-c]pyrrol-1-yl]but-2-enedioate?
The IUPAC name of dimethyl 2-[9-methoxycarbonyl-2-(4-methoxyphenyl)-3-methylazuleno[1,2-c]pyrrol-1-yl]but-2-enedioate (CID 23244264) is dimethyl 2-[9-methoxycarbonyl-2-(4-methoxyphenyl)-3-methylazuleno[1,2-c]pyrrol-1-yl]but-2-enedioate.
What is the SMILES notation for dimethyl 2-[9-methoxycarbonyl-2-(4-methoxyphenyl)-3-methylazuleno[1,2-c]pyrrol-1-yl]but-2-enedioate?
The canonical SMILES for dimethyl 2-[9-methoxycarbonyl-2-(4-methoxyphenyl)-3-methylazuleno[1,2-c]pyrrol-1-yl]but-2-enedioate is COC(=O)C=C(C(=O)OC)c1c2c(C(=O)OC)c3cccccc-3c2c(C)n1-c1ccc(OC)cc1.
What is the InChIKey of dimethyl 2-[9-methoxycarbonyl-2-(4-methoxyphenyl)-3-methylazuleno[1,2-c]pyrrol-1-yl]but-2-enedioate?
The InChIKey is ZMPULCBYUDTUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25NO7/c1-16-23-19-9-7-6-8-10-20(19)24(28(32)36-5)25(23)26(21(27(31)35-4)15-22(30)34-3)29(16)17-11-13-18(33-2)14-12-17/h6-15H,1-5H3.
What are the key properties of dimethyl 2-[9-methoxycarbonyl-2-(4-methoxyphenyl)-3-methylazuleno[1,2-c]pyrrol-1-yl]but-2-enedioate?
dimethyl 2-[9-methoxycarbonyl-2-(4-methoxyphenyl)-3-methylazuleno[1,2-c]pyrrol-1-yl]but-2-enedioate has a molecular weight of 487.51 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[9-methoxycarbonyl-2-(4-methoxyphenyl)-3-methylazuleno[1,2-c]pyrrol-1-yl]but-2-enedioate is sourced from PubChem (CID 23244264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).