3-methyl-1-[4-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxybutyl]-3-(4-phenylphenyl)pyrrolidine-2,5-dione

C34H32F3NO5 — CID 123442167

IUPAC3-methyl-1-[4-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxybutyl]-3-(4-phenylphenyl)pyrrolidine-2,5-dione
SMILESCCCc1c(OCCCCN2C(=O)CC(C)(c3ccc(-c4ccccc4)cc3)C2=O)ccc2c(C(F)(F)F)cc(=O)oc12
InChIInChI=1S/C34H32F3NO5/c1-3-9-26-28(17-16-25-27(34(35,36)37)20-30(40)43-31(25)26)42-19-8-7-18-38-29(39)21-33(2,32(38)41)24-14-12-23(13-15-24)22-10-5-4-6-11-22/h4-6,10-17,20H,3,7-9,18-19,21H2,1-2H3
InChIKeyVRAPVGWKEGUPLA-UHFFFAOYSA-N
MW591.63 g/mol
LogP7.31
Rot. Bonds10

About 3-methyl-1-[4-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxybutyl]-3-(4-phenylphenyl)pyrrolidine-2,5-dione

3-methyl-1-[4-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxybutyl]-3-(4-phenylphenyl)pyrrolidine-2,5-dione (PubChem CID 123442167) has the molecular formula C34H32F3NO5 and a molecular weight of 591.63 g/mol. Its IUPAC name is 3-methyl-1-[4-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxybutyl]-3-(4-phenylphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-methyl-1-[4-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxybutyl]-3-(4-phenylphenyl)pyrrolidine-2,5-dione
PubChem CID123442167
Molecular FormulaC34H32F3NO5
Molecular Weight591.63 g/mol
Exact Mass591.22
IUPAC Name3-methyl-1-[4-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxybutyl]-3-(4-phenylphenyl)pyrrolidine-2,5-dione
SMILESCCCc1c(OCCCCN2C(=O)CC(C)(c3ccc(-c4ccccc4)cc3)C2=O)ccc2c(C(F)(F)F)cc(=O)oc12
InChIInChI=1S/C34H32F3NO5/c1-3-9-26-28(17-16-25-27(34(35,36)37)20-30(40)43-31(25)26)42-19-8-7-18-38-29(39)21-33(2,32(38)41)24-14-12-23(13-15-24)22-10-5-4-6-11-22/h4-6,10-17,20H,3,7-9,18-19,21H2,1-2H3
InChIKeyVRAPVGWKEGUPLA-UHFFFAOYSA-N
XLogP7.31
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.63
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxybutyl]-3-(4-phenylphenyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-methyl-1-[4-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxybutyl]-3-(4-phenylphenyl)pyrrolidine-2,5-dione (CID 123442167) is 3-methyl-1-[4-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxybutyl]-3-(4-phenylphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-methyl-1-[4-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxybutyl]-3-(4-phenylphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-methyl-1-[4-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxybutyl]-3-(4-phenylphenyl)pyrrolidine-2,5-dione is CCCc1c(OCCCCN2C(=O)CC(C)(c3ccc(-c4ccccc4)cc3)C2=O)ccc2c(C(F)(F)F)cc(=O)oc12.
What is the InChIKey of 3-methyl-1-[4-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxybutyl]-3-(4-phenylphenyl)pyrrolidine-2,5-dione?
The InChIKey is VRAPVGWKEGUPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F3NO5/c1-3-9-26-28(17-16-25-27(34(35,36)37)20-30(40)43-31(25)26)42-19-8-7-18-38-29(39)21-33(2,32(38)41)24-14-12-23(13-15-24)22-10-5-4-6-11-22/h4-6,10-17,20H,3,7-9,18-19,21H2,1-2H3.
What are the key properties of 3-methyl-1-[4-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxybutyl]-3-(4-phenylphenyl)pyrrolidine-2,5-dione?
3-methyl-1-[4-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxybutyl]-3-(4-phenylphenyl)pyrrolidine-2,5-dione has a molecular weight of 591.63 g/mol, XLogP of 7.31, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-[2-oxo-8-propyl-4-(trifluoromethyl)chromen-7-yl]oxybutyl]-3-(4-phenylphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 123442167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).