methyl 4-[3-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-4,5-dioxopyrrolidin-2-yl]benzoate

C26H29ClN2O5 — CID 3373046

IUPACmethyl 4-[3-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-4,5-dioxopyrrolidin-2-yl]benzoate
SMILESCCN(CC)CCCN1C(=O)C(=O)C(=C(O)c2ccc(Cl)cc2)C1c1ccc(C(=O)OC)cc1
InChIInChI=1S/C26H29ClN2O5/c1-4-28(5-2)15-6-16-29-22(17-7-9-19(10-8-17)26(33)34-3)21(24(31)25(29)32)23(30)18-11-13-20(27)14-12-18/h7-14,22,30H,4-6,15-16H2,1-3H3
InChIKeySACIWFDHBRYJKS-UHFFFAOYSA-N
MW484.98 g/mol
LogP4.28
Rot. Bonds9

About methyl 4-[3-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-4,5-dioxopyrrolidin-2-yl]benzoate

methyl 4-[3-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-4,5-dioxopyrrolidin-2-yl]benzoate (PubChem CID 3373046) has the molecular formula C26H29ClN2O5 and a molecular weight of 484.98 g/mol. Its IUPAC name is methyl 4-[3-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-4,5-dioxopyrrolidin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-4,5-dioxopyrrolidin-2-yl]benzoate
PubChem CID3373046
Molecular FormulaC26H29ClN2O5
Molecular Weight484.98 g/mol
Exact Mass484.18
IUPAC Namemethyl 4-[3-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-4,5-dioxopyrrolidin-2-yl]benzoate
SMILESCCN(CC)CCCN1C(=O)C(=O)C(=C(O)c2ccc(Cl)cc2)C1c1ccc(C(=O)OC)cc1
InChIInChI=1S/C26H29ClN2O5/c1-4-28(5-2)15-6-16-29-22(17-7-9-19(10-8-17)26(33)34-3)21(24(31)25(29)32)23(30)18-11-13-20(27)14-12-18/h7-14,22,30H,4-6,15-16H2,1-3H3
InChIKeySACIWFDHBRYJKS-UHFFFAOYSA-N
XLogP4.28
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.98
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[2-[(2R)-2-[(E,3S)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 44455046
4-{(3E)-3-[(4-chlorophenyl)(hydroxy)methylidene]-4,5-dioxo-2-phenylpyrrolidin-1-yl}butanoic acid
CID 5911039
(1R,5S)-methyl 3-(4-acetylphenyl)-8-(4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl)-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CID 25068220
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(2-hydroxypropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 52937514
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-prop-2-enyl-5-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
CID 52937616
2-[3-(4-chlorobenzoyl)-4-hydroxy-5-oxo-2-(p-tolyl)-2H-pyrrol-1-yl]acetic acid
CID 5729381
Methyl 4-{1-[3-(dimethylamino)propyl]-4-hydroxy-3-[(3-methoxyphenyl)carbonyl]-5-oxo-3-pyrrolin-2-yl}benzoate
CID 5389307
methyl 4-[(3Z)-3-[(4-chlorophenyl)-hydroxymethylidene]-1-(1,1-dioxothiolan-3-yl)-4,5-dioxopyrrolidin-2-yl]benzoate
CID 16455564
4-(4-Chlorobenzoyl)-3-hydroxy-1-[3-(4-morpholinyl)propyl]-5-phenyl-1,5-dihydro-2H-pyrrol-2-one
CID 5941606
Cambridge id 6666722
CID 2909328
Cambridge id 6883915
CID 2917724
Cambridge id 6898070
CID 2918293

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-4,5-dioxopyrrolidin-2-yl]benzoate?
The IUPAC name of methyl 4-[3-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-4,5-dioxopyrrolidin-2-yl]benzoate (CID 3373046) is methyl 4-[3-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-4,5-dioxopyrrolidin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[3-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-4,5-dioxopyrrolidin-2-yl]benzoate?
The canonical SMILES for methyl 4-[3-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-4,5-dioxopyrrolidin-2-yl]benzoate is CCN(CC)CCCN1C(=O)C(=O)C(=C(O)c2ccc(Cl)cc2)C1c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[3-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-4,5-dioxopyrrolidin-2-yl]benzoate?
The InChIKey is SACIWFDHBRYJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN2O5/c1-4-28(5-2)15-6-16-29-22(17-7-9-19(10-8-17)26(33)34-3)21(24(31)25(29)32)23(30)18-11-13-20(27)14-12-18/h7-14,22,30H,4-6,15-16H2,1-3H3.
What are the key properties of methyl 4-[3-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-4,5-dioxopyrrolidin-2-yl]benzoate?
methyl 4-[3-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-4,5-dioxopyrrolidin-2-yl]benzoate has a molecular weight of 484.98 g/mol, XLogP of 4.28, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-4,5-dioxopyrrolidin-2-yl]benzoate is sourced from PubChem (CID 3373046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).