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

C28H33ClN2O6 — CID 28662747

IUPACmethyl 4-[(2S)-3-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-4,5-dioxopyrrolidin-2-yl]benzoate
SMILESCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCN(CC)CC)[C@H]2c2ccc(C(=O)OC)cc2)cc1Cl
InChIInChI=1S/C28H33ClN2O6/c1-5-30(6-2)15-8-16-31-24(18-9-11-19(12-10-18)28(35)36-4)23(26(33)27(31)34)25(32)20-13-14-22(37-7-3)21(29)17-20/h9-14,17,24,32H,5-8,15-16H2,1-4H3/t24-/m0/s1
InChIKeySNKOUPBOEIENBV-DEOSSOPVSA-N
MW529.03 g/mol
LogP4.68
Rot. Bonds11

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

methyl 4-[(2S)-3-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-4,5-dioxopyrrolidin-2-yl]benzoate (PubChem CID 28662747) has the molecular formula C28H33ClN2O6 and a molecular weight of 529.03 g/mol. Its IUPAC name is methyl 4-[(2S)-3-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-4,5-dioxopyrrolidin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2S)-3-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-4,5-dioxopyrrolidin-2-yl]benzoate
PubChem CID28662747
Molecular FormulaC28H33ClN2O6
Molecular Weight529.03 g/mol
Exact Mass528.20
IUPAC Namemethyl 4-[(2S)-3-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-4,5-dioxopyrrolidin-2-yl]benzoate
SMILESCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCN(CC)CC)[C@H]2c2ccc(C(=O)OC)cc2)cc1Cl
InChIInChI=1S/C28H33ClN2O6/c1-5-30(6-2)15-8-16-31-24(18-9-11-19(12-10-18)28(35)36-4)23(26(33)27(31)34)25(32)20-13-14-22(37-7-3)21(29)17-20/h9-14,17,24,32H,5-8,15-16H2,1-4H3/t24-/m0/s1
InChIKeySNKOUPBOEIENBV-DEOSSOPVSA-N
XLogP4.68
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.03
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(4E,5R)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 40897250
4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-pyridin-4-ylpyrrolidine-2,3-dione
CID 2936226
4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 3826380
(4E,5R)-4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 40996211
(5R)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 1289044
(5S)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 1300046
(5R)-5-(4-tert-butylphenyl)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione
CID 40839173
(5R)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 1300050
4-[(3-chloro-4-methoxyphenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 3763628
methyl 4-[1-[3-(diethylamino)propyl]-3-[hydroxy-(3-methoxyphenyl)methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 3723998
1-[3-(diethylamino)propyl]-4-[(4-ethoxy-3-methylphenyl)-hydroxymethylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 4319328
4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-5-thiophen-2-ylpyrrolidine-2,3-dione
CID 3709046

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S)-3-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-4,5-dioxopyrrolidin-2-yl]benzoate?
The IUPAC name of methyl 4-[(2S)-3-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-4,5-dioxopyrrolidin-2-yl]benzoate (CID 28662747) is methyl 4-[(2S)-3-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-4,5-dioxopyrrolidin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[(2S)-3-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-4,5-dioxopyrrolidin-2-yl]benzoate?
The canonical SMILES for methyl 4-[(2S)-3-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-4,5-dioxopyrrolidin-2-yl]benzoate is CCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCN(CC)CC)[C@H]2c2ccc(C(=O)OC)cc2)cc1Cl.
What is the InChIKey of methyl 4-[(2S)-3-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-4,5-dioxopyrrolidin-2-yl]benzoate?
The InChIKey is SNKOUPBOEIENBV-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H33ClN2O6/c1-5-30(6-2)15-8-16-31-24(18-9-11-19(12-10-18)28(35)36-4)23(26(33)27(31)34)25(32)20-13-14-22(37-7-3)21(29)17-20/h9-14,17,24,32H,5-8,15-16H2,1-4H3/t24-/m0/s1.
What are the key properties of methyl 4-[(2S)-3-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-4,5-dioxopyrrolidin-2-yl]benzoate?
methyl 4-[(2S)-3-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-4,5-dioxopyrrolidin-2-yl]benzoate has a molecular weight of 529.03 g/mol, XLogP of 4.68, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2S)-3-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(diethylamino)propyl]-4,5-dioxopyrrolidin-2-yl]benzoate is sourced from PubChem (CID 28662747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).