(4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione

C30H32N2O5 — CID 6239208

IUPAC(4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccccc1C1/C(=C(/O)c2ccc(OCc3ccccc3)cc2)C(=O)C(=O)N1CCCN(C)C
InChIInChI=1S/C30H32N2O5/c1-31(2)18-9-19-32-27(24-12-7-8-13-25(24)36-3)26(29(34)30(32)35)28(33)22-14-16-23(17-15-22)37-20-21-10-5-4-6-11-21/h4-8,10-17,27,33H,9,18-20H2,1-3H3/b28-26-
InChIKeyAQHHHKHEKZJSTN-SGEDCAFJSA-N
MW500.60 g/mol
LogP4.65
Rot. Bonds10

About (4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione

(4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 6239208) has the molecular formula C30H32N2O5 and a molecular weight of 500.60 g/mol. Its IUPAC name is (4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
PubChem CID6239208
Molecular FormulaC30H32N2O5
Molecular Weight500.60 g/mol
Exact Mass500.23
IUPAC Name(4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
SMILESCOc1ccccc1C1/C(=C(/O)c2ccc(OCc3ccccc3)cc2)C(=O)C(=O)N1CCCN(C)C
InChIInChI=1S/C30H32N2O5/c1-31(2)18-9-19-32-27(24-12-7-8-13-25(24)36-3)26(29(34)30(32)35)28(33)22-14-16-23(17-15-22)37-20-21-10-5-4-6-11-21/h4-8,10-17,27,33H,9,18-20H2,1-3H3/b28-26-
InChIKeyAQHHHKHEKZJSTN-SGEDCAFJSA-N
XLogP4.65
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 54.65
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

1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-propan-2-yloxyphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 4157921
(4E,5S)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 5456233
(4E,5R)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-[3-(dimethylamino)propyl]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 5456234
(4E,5R)-1-[3-(dimethylamino)propyl]-5-(4-fluorophenyl)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 98381257
4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]pyrrolidine-2,3-dione
CID 3822899
(4E)-5-(2-ethoxyphenyl)-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 18811696
(4E,5R)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxy-2-methylphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 5447911
(4E,5S)-5-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 98379273
(4E,5R)-1-[3-(dimethylamino)propyl]-5-(2-fluorophenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 5447648
(4Z)-5-(2,5-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 6165826
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108614751
(4E)-4-[(4-butoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 18812065

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione (CID 6239208) is (4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione is COc1ccccc1C1/C(=C(/O)c2ccc(OCc3ccccc3)cc2)C(=O)C(=O)N1CCCN(C)C.
What is the InChIKey of (4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?
The InChIKey is AQHHHKHEKZJSTN-SGEDCAFJSA-N. The full InChI is InChI=1S/C30H32N2O5/c1-31(2)18-9-19-32-27(24-12-7-8-13-25(24)36-3)26(29(34)30(32)35)28(33)22-14-16-23(17-15-22)37-20-21-10-5-4-6-11-21/h4-8,10-17,27,33H,9,18-20H2,1-3H3/b28-26-.
What are the key properties of (4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione?
(4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 500.60 g/mol, XLogP of 4.65, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(4-phenylmethoxyphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 6239208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).