(4E)-1-cyclohexyl-5-(2-fluorophenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione

C31H30FNO4 — CID 108645575

IUPAC(4E)-1-cyclohexyl-5-(2-fluorophenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCc1cc(/C(O)=C2\C(=O)C(=O)N(C3CCCCC3)C2c2ccccc2F)ccc1OCc1ccccc1
InChIInChI=1S/C31H30FNO4/c1-20-18-22(16-17-26(20)37-19-21-10-4-2-5-11-21)29(34)27-28(24-14-8-9-15-25(24)32)33(31(36)30(27)35)23-12-6-3-7-13-23/h2,4-5,8-11,14-18,23,28,34H,3,6-7,12-13,19H2,1H3/b29-27+
InChIKeyOTBPYRNCPNEXDN-ORIPQNMZSA-N
MW499.58 g/mol
LogP6.47
Rot. Bonds6

About (4E)-1-cyclohexyl-5-(2-fluorophenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione

(4E)-1-cyclohexyl-5-(2-fluorophenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108645575) has the molecular formula C31H30FNO4 and a molecular weight of 499.58 g/mol. Its IUPAC name is (4E)-1-cyclohexyl-5-(2-fluorophenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(4E)-1-cyclohexyl-5-(2-fluorophenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione
PubChem CID108645575
Molecular FormulaC31H30FNO4
Molecular Weight499.58 g/mol
Exact Mass499.22
IUPAC Name(4E)-1-cyclohexyl-5-(2-fluorophenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione
SMILESCc1cc(/C(O)=C2\C(=O)C(=O)N(C3CCCCC3)C2c2ccccc2F)ccc1OCc1ccccc1
InChIInChI=1S/C31H30FNO4/c1-20-18-22(16-17-26(20)37-19-21-10-4-2-5-11-21)29(34)27-28(24-14-8-9-15-25(24)32)33(31(36)30(27)35)23-12-6-3-7-13-23/h2,4-5,8-11,14-18,23,28,34H,3,6-7,12-13,19H2,1H3/b29-27+
InChIKeyOTBPYRNCPNEXDN-ORIPQNMZSA-N
XLogP6.47
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.58
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-1-cyclohexyl-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(2-methoxyphenyl)pyrrolidine-2,3-dione
CID 108614555
(4Z)-1-cyclopentyl-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 108644169
(4E)-1-[2-(dimethylamino)ethyl]-5-(2-fluorophenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108645778
(4E)-1-cyclohexyl-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108651790
(4Z)-1-cyclohexyl-4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 108645553
(4E)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-1-cyclopentyl-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 108646043
(4E)-1-cyclohexyl-4-[(3,4-dichlorophenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 108645551
(4E)-1-(2,5-difluorophenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-phenylpyrrolidine-2,3-dione
CID 108639763
(4E)-1-cyclohexyl-4-[(2,5-dimethylphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 108645535
(4Z)-1-cyclohexyl-5-(4-ethylphenyl)-4-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108649476
(4E)-1-cyclohexyl-4-[hydroxy(naphthalen-2-yl)methylidene]-5-(2-methylphenyl)pyrrolidine-2,3-dione
CID 108651789
(4E)-1-cyclopentyl-4-[(2,5-dimethoxyphenyl)-hydroxymethylidene]-5-(2-fluorophenyl)pyrrolidine-2,3-dione
CID 108646050

Frequently Asked Questions

What is the IUPAC name of (4E)-1-cyclohexyl-5-(2-fluorophenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The IUPAC name of (4E)-1-cyclohexyl-5-(2-fluorophenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 108645575) is (4E)-1-cyclohexyl-5-(2-fluorophenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione.
What is the SMILES notation for (4E)-1-cyclohexyl-5-(2-fluorophenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The canonical SMILES for (4E)-1-cyclohexyl-5-(2-fluorophenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione is Cc1cc(/C(O)=C2\C(=O)C(=O)N(C3CCCCC3)C2c2ccccc2F)ccc1OCc1ccccc1.
What is the InChIKey of (4E)-1-cyclohexyl-5-(2-fluorophenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione?
The InChIKey is OTBPYRNCPNEXDN-ORIPQNMZSA-N. The full InChI is InChI=1S/C31H30FNO4/c1-20-18-22(16-17-26(20)37-19-21-10-4-2-5-11-21)29(34)27-28(24-14-8-9-15-25(24)32)33(31(36)30(27)35)23-12-6-3-7-13-23/h2,4-5,8-11,14-18,23,28,34H,3,6-7,12-13,19H2,1H3/b29-27+.
What are the key properties of (4E)-1-cyclohexyl-5-(2-fluorophenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione?
(4E)-1-cyclohexyl-5-(2-fluorophenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 499.58 g/mol, XLogP of 6.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-cyclohexyl-5-(2-fluorophenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108645575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).