dipropyl (Z)-but-2-enedioate;3-phenylpyrrole-2,5-dione

C20H23NO6 — CID 159831217

IUPACdipropyl (Z)-but-2-enedioate;3-phenylpyrrole-2,5-dione
SMILESCCCOC(=O)/C=C\C(=O)OCCC.O=C1C=C(c2ccccc2)C(=O)N1
InChIInChI=1S/C10H7NO2.C10H16O4/c12-9-6-8(10(13)11-9)7-4-2-1-3-5-7;1-3-7-13-9(11)5-6-10(12)14-8-4-2/h1-6H,(H,11,12,13);5-6H,3-4,7-8H2,1-2H3/b;6-5-
InChIKeyNNMGSGYJQKLLTH-JXGYXAOLSA-N
MW373.41 g/mol
LogP2.18
Rot. Bonds7

About dipropyl (Z)-but-2-enedioate;3-phenylpyrrole-2,5-dione

dipropyl (Z)-but-2-enedioate;3-phenylpyrrole-2,5-dione (PubChem CID 159831217) has the molecular formula C20H23NO6 and a molecular weight of 373.41 g/mol. Its IUPAC name is dipropyl (Z)-but-2-enedioate;3-phenylpyrrole-2,5-dione.

Molecular Properties

Compound Namedipropyl (Z)-but-2-enedioate;3-phenylpyrrole-2,5-dione
PubChem CID159831217
Molecular FormulaC20H23NO6
Molecular Weight373.41 g/mol
Exact Mass373.15
IUPAC Namedipropyl (Z)-but-2-enedioate;3-phenylpyrrole-2,5-dione
SMILESCCCOC(=O)/C=C\C(=O)OCCC.O=C1C=C(c2ccccc2)C(=O)N1
InChIInChI=1S/C10H7NO2.C10H16O4/c12-9-6-8(10(13)11-9)7-4-2-1-3-5-7;1-3-7-13-9(11)5-6-10(12)14-8-4-2/h1-6H,(H,11,12,13);5-6H,3-4,7-8H2,1-2H3/b;6-5-
InChIKeyNNMGSGYJQKLLTH-JXGYXAOLSA-N
XLogP2.18
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(2-Acetylamino-3-phenyl-propionylamino)-but-2-enoic acid methyl ester
CID 20839399
ethyl 5-benzyl-6-oxo-2-phenyl-1H-pyridine-3-carboxylate
CID 70684577
methyl (E)-4-(3-phenylpropanoylamino)but-2-enoate
CID 15172422
methyl (E)-4-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]but-2-enoate
CID 15172410
ethyl 2-methyl-5-[(4-methylphenyl)methyl]-6-oxo-1H-pyridine-3-carboxylate
CID 70690900
methyl (E)-4-[[(2R)-2-(acetamidomethyl)-3-phenylpropanoyl]amino]but-2-enoate
CID 90675750
methyl (E)-4-[[(2S)-2-(acetamidomethyl)-3-phenylpropanoyl]amino]but-2-enoate
CID 90675752
ethyl 5-benzyl-2-methyl-6-oxo-1H-pyridine-3-carboxylate
CID 70688817
methyl 5-benzyl-2-methyl-6-oxo-1H-pyridine-3-carboxylate
CID 70690901
ethyl (E,4S)-7-amino-7-oxo-4-[[(E)-3-phenylprop-2-enoyl]amino]hept-2-enoate
CID 5271079
ethyl (E,4S)-7-amino-4-benzamido-7-oxo-hept-2-enoate
CID 5271084
ethyl (Z,4S)-5-[(3S)-2-oxopyrrolidin-3-yl]-4-(3-phenylpropanoylamino)pent-2-enoate
CID 137348353

Frequently Asked Questions

What is the IUPAC name of dipropyl (Z)-but-2-enedioate;3-phenylpyrrole-2,5-dione?
The IUPAC name of dipropyl (Z)-but-2-enedioate;3-phenylpyrrole-2,5-dione (CID 159831217) is dipropyl (Z)-but-2-enedioate;3-phenylpyrrole-2,5-dione.
What is the SMILES notation for dipropyl (Z)-but-2-enedioate;3-phenylpyrrole-2,5-dione?
The canonical SMILES for dipropyl (Z)-but-2-enedioate;3-phenylpyrrole-2,5-dione is CCCOC(=O)/C=C\C(=O)OCCC.O=C1C=C(c2ccccc2)C(=O)N1.
What is the InChIKey of dipropyl (Z)-but-2-enedioate;3-phenylpyrrole-2,5-dione?
The InChIKey is NNMGSGYJQKLLTH-JXGYXAOLSA-N. The full InChI is InChI=1S/C10H7NO2.C10H16O4/c12-9-6-8(10(13)11-9)7-4-2-1-3-5-7;1-3-7-13-9(11)5-6-10(12)14-8-4-2/h1-6H,(H,11,12,13);5-6H,3-4,7-8H2,1-2H3/b;6-5-.
What are the key properties of dipropyl (Z)-but-2-enedioate;3-phenylpyrrole-2,5-dione?
dipropyl (Z)-but-2-enedioate;3-phenylpyrrole-2,5-dione has a molecular weight of 373.41 g/mol, XLogP of 2.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dipropyl (Z)-but-2-enedioate;3-phenylpyrrole-2,5-dione is sourced from PubChem (CID 159831217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).