dimethyl (E)-2-[1-methyl-5-[(E)-2-phenylethenyl]pyrrol-2-yl]but-2-enedioate

C19H19NO4 — CID 13046819

IUPACdimethyl (E)-2-[1-methyl-5-[(E)-2-phenylethenyl]pyrrol-2-yl]but-2-enedioate
SMILESCOC(=O)/C=C(/C(=O)OC)c1ccc(/C=C/c2ccccc2)n1C
InChIInChI=1S/C19H19NO4/c1-20-15(10-9-14-7-5-4-6-8-14)11-12-17(20)16(19(22)24-3)13-18(21)23-2/h4-13H,1-3H3/b10-9+,16-13+
InChIKeyUIOCRDXEBBKFMS-FVTBZGPOSA-N
MW325.36 g/mol
LogP2.92
Rot. Bonds5

About dimethyl (E)-2-[1-methyl-5-[(E)-2-phenylethenyl]pyrrol-2-yl]but-2-enedioate

dimethyl (E)-2-[1-methyl-5-[(E)-2-phenylethenyl]pyrrol-2-yl]but-2-enedioate (PubChem CID 13046819) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is dimethyl (E)-2-[1-methyl-5-[(E)-2-phenylethenyl]pyrrol-2-yl]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[1-methyl-5-[(E)-2-phenylethenyl]pyrrol-2-yl]but-2-enedioate
PubChem CID13046819
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Namedimethyl (E)-2-[1-methyl-5-[(E)-2-phenylethenyl]pyrrol-2-yl]but-2-enedioate
SMILESCOC(=O)/C=C(/C(=O)OC)c1ccc(/C=C/c2ccccc2)n1C
InChIInChI=1S/C19H19NO4/c1-20-15(10-9-14-7-5-4-6-8-14)11-12-17(20)16(19(22)24-3)13-18(21)23-2/h4-13H,1-3H3/b10-9+,16-13+
InChIKeyUIOCRDXEBBKFMS-FVTBZGPOSA-N
XLogP2.92
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze dimethyl (E)-2-[1-methyl-5-[(E)-2-phenylethenyl]pyrrol-2-yl]but-2-enedioate 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

methyl 3-[4-(2-phenylethenyl)phenyl]prop-2-enoate
CID 622059
dimethyl (Z)-2-pyrrolo[2,1-b][1,3]benzothiazol-1-ylbut-2-enedioate
CID 44598317
methyl (2E,4E)-3,4,5-triphenylpenta-2,4-dienoate
CID 101482031
dimethyl (E)-2-[(2E,4Z)-3-methyl-5-phenylpenta-2,4-dien-2-yl]but-2-enedioate
CID 100934564
methyl (2E,4E)-3,5-diphenylpenta-2,4-dienoate
CID 134940944
dimethyl (Z)-2-(2-pyrrolidin-1-ylphenyl)but-2-enedioate
CID 12955040
methyl (E,2E)-2-benzylidene-4-phenylbut-3-enoate
CID 23634618
methyl 3-methoxy-2-[2-[(E)-2-phenylethenyl]pyrrol-1-yl]prop-2-enoate
CID 67826724
methyl 2-methoxy-4-oxo-6-phenylhexa-2,5-dienoate
CID 90880390
methyl 4-oxo-6-phenylhexa-2,5-dienoate
CID 57362438
3-methylbut-2-enoic acid;methyl 3-phenylprop-2-enoate
CID 70180890
acetic acid;stilbene
CID 172803728

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[1-methyl-5-[(E)-2-phenylethenyl]pyrrol-2-yl]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[1-methyl-5-[(E)-2-phenylethenyl]pyrrol-2-yl]but-2-enedioate (CID 13046819) is dimethyl (E)-2-[1-methyl-5-[(E)-2-phenylethenyl]pyrrol-2-yl]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[1-methyl-5-[(E)-2-phenylethenyl]pyrrol-2-yl]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[1-methyl-5-[(E)-2-phenylethenyl]pyrrol-2-yl]but-2-enedioate is COC(=O)/C=C(/C(=O)OC)c1ccc(/C=C/c2ccccc2)n1C.
What is the InChIKey of dimethyl (E)-2-[1-methyl-5-[(E)-2-phenylethenyl]pyrrol-2-yl]but-2-enedioate?
The InChIKey is UIOCRDXEBBKFMS-FVTBZGPOSA-N. The full InChI is InChI=1S/C19H19NO4/c1-20-15(10-9-14-7-5-4-6-8-14)11-12-17(20)16(19(22)24-3)13-18(21)23-2/h4-13H,1-3H3/b10-9+,16-13+.
What are the key properties of dimethyl (E)-2-[1-methyl-5-[(E)-2-phenylethenyl]pyrrol-2-yl]but-2-enedioate?
dimethyl (E)-2-[1-methyl-5-[(E)-2-phenylethenyl]pyrrol-2-yl]but-2-enedioate has a molecular weight of 325.36 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[1-methyl-5-[(E)-2-phenylethenyl]pyrrol-2-yl]but-2-enedioate is sourced from PubChem (CID 13046819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).