(4Z)-1-[4-(diethylamino)phenyl]-5-(4-hydroxyphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione

C30H32N2O5 — CID 108668857

IUPAC(4Z)-1-[4-(diethylamino)phenyl]-5-(4-hydroxyphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCN(CC)c1ccc(N2C(=O)C(=O)/C(=C(\O)c3cccc(OC(C)C)c3)C2c2ccc(O)cc2)cc1
InChIInChI=1S/C30H32N2O5/c1-5-31(6-2)22-12-14-23(15-13-22)32-27(20-10-16-24(33)17-11-20)26(29(35)30(32)36)28(34)21-8-7-9-25(18-21)37-19(3)4/h7-19,27,33-34H,5-6H2,1-4H3/b28-26-
InChIKeyKVVCDGVZPGBYQQ-SGEDCAFJSA-N
MW500.60 g/mol
LogP5.65
Rot. Bonds8

About (4Z)-1-[4-(diethylamino)phenyl]-5-(4-hydroxyphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione

(4Z)-1-[4-(diethylamino)phenyl]-5-(4-hydroxyphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108668857) has the molecular formula C30H32N2O5 and a molecular weight of 500.60 g/mol. Its IUPAC name is (4Z)-1-[4-(diethylamino)phenyl]-5-(4-hydroxyphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4Z)-1-[4-(diethylamino)phenyl]-5-(4-hydroxyphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID108668857
Molecular FormulaC30H32N2O5
Molecular Weight500.60 g/mol
Exact Mass500.23
IUPAC Name(4Z)-1-[4-(diethylamino)phenyl]-5-(4-hydroxyphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCCN(CC)c1ccc(N2C(=O)C(=O)/C(=C(\O)c3cccc(OC(C)C)c3)C2c2ccc(O)cc2)cc1
InChIInChI=1S/C30H32N2O5/c1-5-31(6-2)22-12-14-23(15-13-22)32-27(20-10-16-24(33)17-11-20)26(29(35)30(32)36)28(34)21-8-7-9-25(18-21)37-19(3)4/h7-19,27,33-34H,5-6H2,1-4H3/b28-26-
InChIKeyKVVCDGVZPGBYQQ-SGEDCAFJSA-N
XLogP5.65
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.60
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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

(4Z)-5-(4-hydroxyphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108582213
(4E)-5-[4-(diethylamino)phenyl]-1-(2,4-dimethylphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108711008
(4Z)-5-(4-ethylphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108683700
(4E)-1-(3-chlorophenyl)-5-(4-hydroxyphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108582646
(4Z)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1,5-bis(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108679712
(4Z)-1-(4-chlorophenyl)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(3-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108710691
(4Z)-5-[4-(diethylamino)phenyl]-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione
CID 108583516
(4Z)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-propoxyphenyl)methylidene]-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
CID 108706542
(4Z)-1-[4-(diethylamino)phenyl]-5-(3-hydroxyphenyl)-4-[hydroxy-(3-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108681442
(4Z)-5-(4-chlorophenyl)-1-(4-ethoxyphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108678850
(4Z)-1-(4-bromophenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108678504
(4E)-1-(3,4-difluorophenyl)-5-[4-(dimethylamino)phenyl]-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108668596

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-[4-(diethylamino)phenyl]-5-(4-hydroxyphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4Z)-1-[4-(diethylamino)phenyl]-5-(4-hydroxyphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 108668857) is (4Z)-1-[4-(diethylamino)phenyl]-5-(4-hydroxyphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4Z)-1-[4-(diethylamino)phenyl]-5-(4-hydroxyphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4Z)-1-[4-(diethylamino)phenyl]-5-(4-hydroxyphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione is CCN(CC)c1ccc(N2C(=O)C(=O)/C(=C(\O)c3cccc(OC(C)C)c3)C2c2ccc(O)cc2)cc1.
What is the InChIKey of (4Z)-1-[4-(diethylamino)phenyl]-5-(4-hydroxyphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is KVVCDGVZPGBYQQ-SGEDCAFJSA-N. The full InChI is InChI=1S/C30H32N2O5/c1-5-31(6-2)22-12-14-23(15-13-22)32-27(20-10-16-24(33)17-11-20)26(29(35)30(32)36)28(34)21-8-7-9-25(18-21)37-19(3)4/h7-19,27,33-34H,5-6H2,1-4H3/b28-26-.
What are the key properties of (4Z)-1-[4-(diethylamino)phenyl]-5-(4-hydroxyphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione?
(4Z)-1-[4-(diethylamino)phenyl]-5-(4-hydroxyphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 500.60 g/mol, XLogP of 5.65, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-[4-(diethylamino)phenyl]-5-(4-hydroxyphenyl)-4-[hydroxy-(3-propan-2-yloxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108668857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).