(5R)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione

C23H27ClN2O5 — CID 1191057

IUPAC(5R)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C)o2)cc1Cl
InChIInChI=1S/C23H27ClN2O5/c1-5-30-17-10-8-15(13-16(17)24)21(27)19-20(18-9-7-14(2)31-18)26(23(29)22(19)28)12-6-11-25(3)4/h7-10,13,20,27H,5-6,11-12H2,1-4H3/t20-/m0/s1
InChIKeyGHAUOJSZMQXZSX-FQEVSTJZSA-N
MW446.93 g/mol
LogP4.01
Rot. Bonds8

About (5R)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione

(5R)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione (PubChem CID 1191057) has the molecular formula C23H27ClN2O5 and a molecular weight of 446.93 g/mol. Its IUPAC name is (5R)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
PubChem CID1191057
Molecular FormulaC23H27ClN2O5
Molecular Weight446.93 g/mol
Exact Mass446.16
IUPAC Name(5R)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
SMILESCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C)o2)cc1Cl
InChIInChI=1S/C23H27ClN2O5/c1-5-30-17-10-8-15(13-16(17)24)21(27)19-20(18-9-7-14(2)31-18)26(23(29)22(19)28)12-6-11-25(3)4/h7-10,13,20,27H,5-6,11-12H2,1-4H3/t20-/m0/s1
InChIKeyGHAUOJSZMQXZSX-FQEVSTJZSA-N
XLogP4.01
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.93
LogP ≤ 54.01
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-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 3508446
(4Z)-1-[2-(dimethylamino)ethyl]-4-[(4-ethoxy-3-propan-2-ylphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108660424
(4E)-4-[(2-chloro-5-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108660362
4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 3826380
(4Z)-4-[(4-chloro-3-ethoxyphenyl)-hydroxymethylidene]-5-(5-methylfuran-2-yl)-1-pentylpyrrolidine-2,3-dione
CID 108660676
(5R)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-fluorophenyl)pyrrolidine-2,3-dione
CID 1289044
(5R)-5-(4-tert-butylphenyl)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione
CID 40839173
(5S)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 1300046
(5R)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 1300050
(4E,5S)-5-(3-bromophenyl)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione
CID 98387337
(4Z)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione
CID 108660471
(5S)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-ethylphenyl)pyrrolidine-2,3-dione
CID 27303385

Frequently Asked Questions

What is the IUPAC name of (5R)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?
The IUPAC name of (5R)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione (CID 1191057) is (5R)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?
The canonical SMILES for (5R)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione is CCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(C)o2)cc1Cl.
What is the InChIKey of (5R)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?
The InChIKey is GHAUOJSZMQXZSX-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H27ClN2O5/c1-5-30-17-10-8-15(13-16(17)24)21(27)19-20(18-9-7-14(2)31-18)26(23(29)22(19)28)12-6-11-25(3)4/h7-10,13,20,27H,5-6,11-12H2,1-4H3/t20-/m0/s1.
What are the key properties of (5R)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione?
(5R)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione has a molecular weight of 446.93 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-4-[(3-chloro-4-ethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(5-methylfuran-2-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 1191057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).