(5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione

C29H30N2O4 — CID 41032485

IUPAC(5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione
SMILESCc1cccc(COc2ccc(C(O)=C3C(=O)C(=O)N(CCN(C)C)[C@@H]3c3ccccc3)cc2)c1
InChIInChI=1S/C29H30N2O4/c1-20-8-7-9-21(18-20)19-35-24-14-12-23(13-15-24)27(32)25-26(22-10-5-4-6-11-22)31(17-16-30(2)3)29(34)28(25)33/h4-15,18,26,32H,16-17,19H2,1-3H3/t26-/m1/s1
InChIKeyBWZUWHNZXDGMPM-AREMUKBSSA-N
MW470.57 g/mol
LogP4.56
Rot. Bonds8

About (5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione

(5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione (PubChem CID 41032485) has the molecular formula C29H30N2O4 and a molecular weight of 470.57 g/mol. Its IUPAC name is (5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione
PubChem CID41032485
Molecular FormulaC29H30N2O4
Molecular Weight470.57 g/mol
Exact Mass470.22
IUPAC Name(5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione
SMILESCc1cccc(COc2ccc(C(O)=C3C(=O)C(=O)N(CCN(C)C)[C@@H]3c3ccccc3)cc2)c1
InChIInChI=1S/C29H30N2O4/c1-20-8-7-9-21(18-20)19-35-24-14-12-23(13-15-24)27(32)25-26(22-10-5-4-6-11-22)31(17-16-30(2)3)29(34)28(25)33/h4-15,18,26,32H,16-17,19H2,1-3H3/t26-/m1/s1
InChIKeyBWZUWHNZXDGMPM-AREMUKBSSA-N
XLogP4.56
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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,5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione
CID 98348174
(4Z)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 45031319
(5R)-1-[2-(dimethylamino)ethyl]-5-[4-(dimethylamino)phenyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione
CID 40870603
1-[2-(dimethylamino)ethyl]-5-(4-ethylphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione
CID 3329764
(4E,5R)-5-(3-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione
CID 98352781
(4E,5S)-5-(4-tert-butylphenyl)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione
CID 98345770
methyl 4-[1-[2-(dimethylamino)ethyl]-3-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-4,5-dioxopyrrolidin-2-yl]benzoate
CID 5143151
(4E,5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 98382125
(4E,5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-(4-methylphenyl)pyrrolidine-2,3-dione
CID 98352282
(4E,5R)-1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione
CID 98353328
4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(2-methoxyethyl)-5-phenylpyrrolidine-2,3-dione
CID 3785625
5-[4-(dimethylamino)phenyl]-1-[3-(dimethylamino)propyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione
CID 3831519

Frequently Asked Questions

What is the IUPAC name of (5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione?
The IUPAC name of (5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione (CID 41032485) is (5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione.
What is the SMILES notation for (5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione?
The canonical SMILES for (5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione is Cc1cccc(COc2ccc(C(O)=C3C(=O)C(=O)N(CCN(C)C)[C@@H]3c3ccccc3)cc2)c1.
What is the InChIKey of (5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione?
The InChIKey is BWZUWHNZXDGMPM-AREMUKBSSA-N. The full InChI is InChI=1S/C29H30N2O4/c1-20-8-7-9-21(18-20)19-35-24-14-12-23(13-15-24)27(32)25-26(22-10-5-4-6-11-22)31(17-16-30(2)3)29(34)28(25)33/h4-15,18,26,32H,16-17,19H2,1-3H3/t26-/m1/s1.
What are the key properties of (5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione?
(5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione has a molecular weight of 470.57 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-phenylpyrrolidine-2,3-dione is sourced from PubChem (CID 41032485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).