ethyl 7-[5-[(E)-3-hydroxy-3-[5-(trifluoromethyl)furan-2-yl]prop-1-enyl]-3,3-dimethyl-2-oxopyrrolidin-1-yl]heptanoate

C23H32F3NO5 — CID 20792921

IUPACethyl 7-[5-[(E)-3-hydroxy-3-[5-(trifluoromethyl)furan-2-yl]prop-1-enyl]-3,3-dimethyl-2-oxopyrrolidin-1-yl]heptanoate
SMILESCCOC(=O)CCCCCCN1C(=O)C(C)(C)CC1/C=C/C(O)c1ccc(C(F)(F)F)o1
InChIInChI=1S/C23H32F3NO5/c1-4-31-20(29)9-7-5-6-8-14-27-16(15-22(2,3)21(27)30)10-11-17(28)18-12-13-19(32-18)23(24,25)26/h10-13,16-17,28H,4-9,14-15H2,1-3H3/b11-10+
InChIKeyHQJKVJWNUZCLTO-ZHACJKMWSA-N
MW459.51 g/mol
LogP5.03
Rot. Bonds11

About ethyl 7-[5-[(E)-3-hydroxy-3-[5-(trifluoromethyl)furan-2-yl]prop-1-enyl]-3,3-dimethyl-2-oxopyrrolidin-1-yl]heptanoate

ethyl 7-[5-[(E)-3-hydroxy-3-[5-(trifluoromethyl)furan-2-yl]prop-1-enyl]-3,3-dimethyl-2-oxopyrrolidin-1-yl]heptanoate (PubChem CID 20792921) has the molecular formula C23H32F3NO5 and a molecular weight of 459.51 g/mol. Its IUPAC name is ethyl 7-[5-[(E)-3-hydroxy-3-[5-(trifluoromethyl)furan-2-yl]prop-1-enyl]-3,3-dimethyl-2-oxopyrrolidin-1-yl]heptanoate.

Molecular Properties

Compound Nameethyl 7-[5-[(E)-3-hydroxy-3-[5-(trifluoromethyl)furan-2-yl]prop-1-enyl]-3,3-dimethyl-2-oxopyrrolidin-1-yl]heptanoate
PubChem CID20792921
Molecular FormulaC23H32F3NO5
Molecular Weight459.51 g/mol
Exact Mass459.22
IUPAC Nameethyl 7-[5-[(E)-3-hydroxy-3-[5-(trifluoromethyl)furan-2-yl]prop-1-enyl]-3,3-dimethyl-2-oxopyrrolidin-1-yl]heptanoate
SMILESCCOC(=O)CCCCCCN1C(=O)C(C)(C)CC1/C=C/C(O)c1ccc(C(F)(F)F)o1
InChIInChI=1S/C23H32F3NO5/c1-4-31-20(29)9-7-5-6-8-14-27-16(15-22(2,3)21(27)30)10-11-17(28)18-12-13-19(32-18)23(24,25)26/h10-13,16-17,28H,4-9,14-15H2,1-3H3/b11-10+
InChIKeyHQJKVJWNUZCLTO-ZHACJKMWSA-N
XLogP5.03
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.51
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[5-[(E)-3-hydroxy-3-[5-(trifluoromethyl)furan-2-yl]prop-1-enyl]-3,3-dimethyl-2-oxopyrrolidin-1-yl]heptanoate?
The IUPAC name of ethyl 7-[5-[(E)-3-hydroxy-3-[5-(trifluoromethyl)furan-2-yl]prop-1-enyl]-3,3-dimethyl-2-oxopyrrolidin-1-yl]heptanoate (CID 20792921) is ethyl 7-[5-[(E)-3-hydroxy-3-[5-(trifluoromethyl)furan-2-yl]prop-1-enyl]-3,3-dimethyl-2-oxopyrrolidin-1-yl]heptanoate.
What is the SMILES notation for ethyl 7-[5-[(E)-3-hydroxy-3-[5-(trifluoromethyl)furan-2-yl]prop-1-enyl]-3,3-dimethyl-2-oxopyrrolidin-1-yl]heptanoate?
The canonical SMILES for ethyl 7-[5-[(E)-3-hydroxy-3-[5-(trifluoromethyl)furan-2-yl]prop-1-enyl]-3,3-dimethyl-2-oxopyrrolidin-1-yl]heptanoate is CCOC(=O)CCCCCCN1C(=O)C(C)(C)CC1/C=C/C(O)c1ccc(C(F)(F)F)o1.
What is the InChIKey of ethyl 7-[5-[(E)-3-hydroxy-3-[5-(trifluoromethyl)furan-2-yl]prop-1-enyl]-3,3-dimethyl-2-oxopyrrolidin-1-yl]heptanoate?
The InChIKey is HQJKVJWNUZCLTO-ZHACJKMWSA-N. The full InChI is InChI=1S/C23H32F3NO5/c1-4-31-20(29)9-7-5-6-8-14-27-16(15-22(2,3)21(27)30)10-11-17(28)18-12-13-19(32-18)23(24,25)26/h10-13,16-17,28H,4-9,14-15H2,1-3H3/b11-10+.
What are the key properties of ethyl 7-[5-[(E)-3-hydroxy-3-[5-(trifluoromethyl)furan-2-yl]prop-1-enyl]-3,3-dimethyl-2-oxopyrrolidin-1-yl]heptanoate?
ethyl 7-[5-[(E)-3-hydroxy-3-[5-(trifluoromethyl)furan-2-yl]prop-1-enyl]-3,3-dimethyl-2-oxopyrrolidin-1-yl]heptanoate has a molecular weight of 459.51 g/mol, XLogP of 5.03, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[5-[(E)-3-hydroxy-3-[5-(trifluoromethyl)furan-2-yl]prop-1-enyl]-3,3-dimethyl-2-oxopyrrolidin-1-yl]heptanoate is sourced from PubChem (CID 20792921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).