dimethyl (Z)-2-(9-cyano-3-methyl-2-phenylazuleno[1,2-c]pyrrol-1-yl)but-2-enedioate

C26H20N2O4 — CID 15514253

IUPACdimethyl (Z)-2-(9-cyano-3-methyl-2-phenylazuleno[1,2-c]pyrrol-1-yl)but-2-enedioate
SMILESCOC(=O)/C=C(\C(=O)OC)c1c2c(C#N)c3cccccc-3c2c(C)n1-c1ccccc1
InChIInChI=1S/C26H20N2O4/c1-16-23-19-13-9-5-8-12-18(19)21(15-27)24(23)25(28(16)17-10-6-4-7-11-17)20(26(30)32-3)14-22(29)31-2/h4-14H,1-3H3/b20-14-
InChIKeyIVCDIZCTPUKAKY-ZHZULCJRSA-N
MW424.46 g/mol
LogP4.64
Rot. Bonds4

About dimethyl (Z)-2-(9-cyano-3-methyl-2-phenylazuleno[1,2-c]pyrrol-1-yl)but-2-enedioate

dimethyl (Z)-2-(9-cyano-3-methyl-2-phenylazuleno[1,2-c]pyrrol-1-yl)but-2-enedioate (PubChem CID 15514253) has the molecular formula C26H20N2O4 and a molecular weight of 424.46 g/mol. Its IUPAC name is dimethyl (Z)-2-(9-cyano-3-methyl-2-phenylazuleno[1,2-c]pyrrol-1-yl)but-2-enedioate.

Molecular Properties

Compound Namedimethyl (Z)-2-(9-cyano-3-methyl-2-phenylazuleno[1,2-c]pyrrol-1-yl)but-2-enedioate
PubChem CID15514253
Molecular FormulaC26H20N2O4
Molecular Weight424.46 g/mol
Exact Mass424.14
IUPAC Namedimethyl (Z)-2-(9-cyano-3-methyl-2-phenylazuleno[1,2-c]pyrrol-1-yl)but-2-enedioate
SMILESCOC(=O)/C=C(\C(=O)OC)c1c2c(C#N)c3cccccc-3c2c(C)n1-c1ccccc1
InChIInChI=1S/C26H20N2O4/c1-16-23-19-13-9-5-8-12-18(19)21(15-27)24(23)25(28(16)17-10-6-4-7-11-17)20(26(30)32-3)14-22(29)31-2/h4-14H,1-3H3/b20-14-
InChIKeyIVCDIZCTPUKAKY-ZHZULCJRSA-N
XLogP4.64
TPSA81.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze dimethyl (Z)-2-(9-cyano-3-methyl-2-phenylazuleno[1,2-c]pyrrol-1-yl)but-2-enedioate with MolForge

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Related Compounds

dimethyl (Z)-2-[2-(4-bromophenyl)-9-cyano-3-methylazuleno[1,2-c]pyrrol-1-yl]but-2-enedioate
CID 15514257
diethyl (Z)-2-[2-(4-bromophenyl)-9-cyano-3-methylazuleno[1,2-c]pyrrol-1-yl]but-2-enedioate
CID 15514267
dimethyl 2-[9-methoxycarbonyl-2-(4-methoxyphenyl)-3-methylazuleno[1,2-c]pyrrol-1-yl]but-2-enedioate
CID 23244264
N'-[2-(4-bromobenzoyl)-4-cyano-5-methyl-1-phenylpyrrol-3-yl]-N,N-dimethylmethanimidamide
CID 2836475
dimethyl 2-phenylsulfanylbut-2-enedioate
CID 15490675
methyl (2E,4E)-3,4,5-triphenylpenta-2,4-dienoate
CID 101482031
methyl (E)-3-(2-cyanophenyl)-2-phenylprop-2-enoate
CID 102379772
methyl (E)-3-phenylbut-2-enoate
CID 5354835
dimethyl (E)-2-[1-methyl-5-[(E)-2-phenylethenyl]pyrrol-2-yl]but-2-enedioate
CID 13046819
dimethyl (Z)-2-(2-pyrrolidin-1-ylphenyl)but-2-enedioate
CID 12955040
dimethyl (E)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]but-2-enedioate
CID 177388109
dimethyl (Z)-2-pyrrolo[2,1-b][1,3]benzothiazol-1-ylbut-2-enedioate
CID 44598317

Frequently Asked Questions

What is the IUPAC name of dimethyl (Z)-2-(9-cyano-3-methyl-2-phenylazuleno[1,2-c]pyrrol-1-yl)but-2-enedioate?
The IUPAC name of dimethyl (Z)-2-(9-cyano-3-methyl-2-phenylazuleno[1,2-c]pyrrol-1-yl)but-2-enedioate (CID 15514253) is dimethyl (Z)-2-(9-cyano-3-methyl-2-phenylazuleno[1,2-c]pyrrol-1-yl)but-2-enedioate.
What is the SMILES notation for dimethyl (Z)-2-(9-cyano-3-methyl-2-phenylazuleno[1,2-c]pyrrol-1-yl)but-2-enedioate?
The canonical SMILES for dimethyl (Z)-2-(9-cyano-3-methyl-2-phenylazuleno[1,2-c]pyrrol-1-yl)but-2-enedioate is COC(=O)/C=C(\C(=O)OC)c1c2c(C#N)c3cccccc-3c2c(C)n1-c1ccccc1.
What is the InChIKey of dimethyl (Z)-2-(9-cyano-3-methyl-2-phenylazuleno[1,2-c]pyrrol-1-yl)but-2-enedioate?
The InChIKey is IVCDIZCTPUKAKY-ZHZULCJRSA-N. The full InChI is InChI=1S/C26H20N2O4/c1-16-23-19-13-9-5-8-12-18(19)21(15-27)24(23)25(28(16)17-10-6-4-7-11-17)20(26(30)32-3)14-22(29)31-2/h4-14H,1-3H3/b20-14-.
What are the key properties of dimethyl (Z)-2-(9-cyano-3-methyl-2-phenylazuleno[1,2-c]pyrrol-1-yl)but-2-enedioate?
dimethyl (Z)-2-(9-cyano-3-methyl-2-phenylazuleno[1,2-c]pyrrol-1-yl)but-2-enedioate has a molecular weight of 424.46 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (Z)-2-(9-cyano-3-methyl-2-phenylazuleno[1,2-c]pyrrol-1-yl)but-2-enedioate is sourced from PubChem (CID 15514253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).