dimethyl (Z)-2-[1-methyl-5-(4-methylphenyl)-2,3-dihydropyrrol-4-yl]but-2-enedioate

C18H21NO4 — CID 100980304

IUPACdimethyl (Z)-2-[1-methyl-5-(4-methylphenyl)-2,3-dihydropyrrol-4-yl]but-2-enedioate
SMILESCOC(=O)/C=C(\C(=O)OC)C1=C(c2ccc(C)cc2)N(C)CC1
InChIInChI=1S/C18H21NO4/c1-12-5-7-13(8-6-12)17-14(9-10-19(17)2)15(18(21)23-4)11-16(20)22-3/h5-8,11H,9-10H2,1-4H3/b15-11-
InChIKeyYAYOHIJXAKFITN-PTNGSMBKSA-N
MW315.37 g/mol
LogP2.31
Rot. Bonds4

About dimethyl (Z)-2-[1-methyl-5-(4-methylphenyl)-2,3-dihydropyrrol-4-yl]but-2-enedioate

dimethyl (Z)-2-[1-methyl-5-(4-methylphenyl)-2,3-dihydropyrrol-4-yl]but-2-enedioate (PubChem CID 100980304) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is dimethyl (Z)-2-[1-methyl-5-(4-methylphenyl)-2,3-dihydropyrrol-4-yl]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (Z)-2-[1-methyl-5-(4-methylphenyl)-2,3-dihydropyrrol-4-yl]but-2-enedioate
PubChem CID100980304
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Namedimethyl (Z)-2-[1-methyl-5-(4-methylphenyl)-2,3-dihydropyrrol-4-yl]but-2-enedioate
SMILESCOC(=O)/C=C(\C(=O)OC)C1=C(c2ccc(C)cc2)N(C)CC1
InChIInChI=1S/C18H21NO4/c1-12-5-7-13(8-6-12)17-14(9-10-19(17)2)15(18(21)23-4)11-16(20)22-3/h5-8,11H,9-10H2,1-4H3/b15-11-
InChIKeyYAYOHIJXAKFITN-PTNGSMBKSA-N
XLogP2.31
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (5E)-1-benzyl-5-(2-methoxy-2-oxoethylidene)pyrrolidine-2-carboxylate
CID 21678452
ethyl 1-benzyl-3,4-dihydro-2H-pyridine-5-carboxylate
CID 12226117
Methyl 1-benzyl-5-methyl-2,3-dihydropyrrole-4-carboxylate
CID 13115063
Methyl 1-benzyl-5-(3-methoxy-3-oxopropyl)-2,3-dihydropyrrole-4-carboxylate
CID 13969936
Dimethyl 1-butyl-7-phenyl-4,5-dihydroazepine-2,3-dicarboxylate
CID 101218036
ethyl 1-benzyl-2-ethoxy-6-methyl-3,4-dihydro-2H-pyridine-5-carboxylate
CID 135005208
methyl (Z)-2-(cyanomethyl)-3-(4-methylphenyl)-3-pyrrolidin-1-ylprop-2-enoate
CID 135025213
dimethyl (Z)-2-methyl-3-[methyl(1-phenylethyl)amino]hex-2-enedioate
CID 137278654
dimethyl 2-(1-benzyl-2-oxo-5H-quinolin-5-id-4-yl)but-2-enedioate;palladium(2+)
CID 162401210
methyl 6-[[4-[(3E,5E)-3,6-dimethyldeca-3,5-dienyl]phenyl]methyl-ethylamino]-3-fluorocyclohepta-1,4,6-triene-1-carboxylate
CID 143118558
Ethyl 5-(dibenzylamino)-2-methylidenepentanoate
CID 45792075
1-Benzyl-2-methyl-6-oxo-1,4,5,6-tetrahydro-pyridine-3-carboxylic acid ethyl ester
CID 10858660

Frequently Asked Questions

What is the IUPAC name of dimethyl (Z)-2-[1-methyl-5-(4-methylphenyl)-2,3-dihydropyrrol-4-yl]but-2-enedioate?
The IUPAC name of dimethyl (Z)-2-[1-methyl-5-(4-methylphenyl)-2,3-dihydropyrrol-4-yl]but-2-enedioate (CID 100980304) is dimethyl (Z)-2-[1-methyl-5-(4-methylphenyl)-2,3-dihydropyrrol-4-yl]but-2-enedioate.
What is the SMILES notation for dimethyl (Z)-2-[1-methyl-5-(4-methylphenyl)-2,3-dihydropyrrol-4-yl]but-2-enedioate?
The canonical SMILES for dimethyl (Z)-2-[1-methyl-5-(4-methylphenyl)-2,3-dihydropyrrol-4-yl]but-2-enedioate is COC(=O)/C=C(\C(=O)OC)C1=C(c2ccc(C)cc2)N(C)CC1.
What is the InChIKey of dimethyl (Z)-2-[1-methyl-5-(4-methylphenyl)-2,3-dihydropyrrol-4-yl]but-2-enedioate?
The InChIKey is YAYOHIJXAKFITN-PTNGSMBKSA-N. The full InChI is InChI=1S/C18H21NO4/c1-12-5-7-13(8-6-12)17-14(9-10-19(17)2)15(18(21)23-4)11-16(20)22-3/h5-8,11H,9-10H2,1-4H3/b15-11-.
What are the key properties of dimethyl (Z)-2-[1-methyl-5-(4-methylphenyl)-2,3-dihydropyrrol-4-yl]but-2-enedioate?
dimethyl (Z)-2-[1-methyl-5-(4-methylphenyl)-2,3-dihydropyrrol-4-yl]but-2-enedioate has a molecular weight of 315.37 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (Z)-2-[1-methyl-5-(4-methylphenyl)-2,3-dihydropyrrol-4-yl]but-2-enedioate is sourced from PubChem (CID 100980304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).