3-(2-oxopyrrolidin-1-yl)-5-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoic acid

C30H26F3NO4 — CID 10128558

IUPAC3-(2-oxopyrrolidin-1-yl)-5-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoic acid
SMILESO=C(O)c1cc(C2=C(c3cc(C(F)(F)F)ccc3OCc3ccccc3)CCC2)cc(N2CCCC2=O)c1
InChIInChI=1S/C30H26F3NO4/c31-30(32,33)22-11-12-27(38-18-19-6-2-1-3-7-19)26(17-22)25-9-4-8-24(25)20-14-21(29(36)37)16-23(15-20)34-13-5-10-28(34)35/h1-3,6-7,11-12,14-17H,4-5,8-10,13,18H2,(H,36,37)
InChIKeyURQZKFCVGHKXNO-UHFFFAOYSA-N
MW521.54 g/mol
LogP7.20
Rot. Bonds7

About 3-(2-oxopyrrolidin-1-yl)-5-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoic acid

3-(2-oxopyrrolidin-1-yl)-5-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoic acid (PubChem CID 10128558) has the molecular formula C30H26F3NO4 and a molecular weight of 521.54 g/mol. Its IUPAC name is 3-(2-oxopyrrolidin-1-yl)-5-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoic acid.

Molecular Properties

Compound Name3-(2-oxopyrrolidin-1-yl)-5-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoic acid
PubChem CID10128558
Molecular FormulaC30H26F3NO4
Molecular Weight521.54 g/mol
Exact Mass521.18
IUPAC Name3-(2-oxopyrrolidin-1-yl)-5-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoic acid
SMILESO=C(O)c1cc(C2=C(c3cc(C(F)(F)F)ccc3OCc3ccccc3)CCC2)cc(N2CCCC2=O)c1
InChIInChI=1S/C30H26F3NO4/c31-30(32,33)22-11-12-27(38-18-19-6-2-1-3-7-19)26(17-22)25-9-4-8-24(25)20-14-21(29(36)37)16-23(15-20)34-13-5-10-28(34)35/h1-3,6-7,11-12,14-17H,4-5,8-10,13,18H2,(H,36,37)
InChIKeyURQZKFCVGHKXNO-UHFFFAOYSA-N
XLogP7.20
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.54
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-oxopyrrolidin-1-yl)-5-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoic acid?
The IUPAC name of 3-(2-oxopyrrolidin-1-yl)-5-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoic acid (CID 10128558) is 3-(2-oxopyrrolidin-1-yl)-5-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoic acid.
What is the SMILES notation for 3-(2-oxopyrrolidin-1-yl)-5-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoic acid?
The canonical SMILES for 3-(2-oxopyrrolidin-1-yl)-5-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoic acid is O=C(O)c1cc(C2=C(c3cc(C(F)(F)F)ccc3OCc3ccccc3)CCC2)cc(N2CCCC2=O)c1.
What is the InChIKey of 3-(2-oxopyrrolidin-1-yl)-5-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoic acid?
The InChIKey is URQZKFCVGHKXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3NO4/c31-30(32,33)22-11-12-27(38-18-19-6-2-1-3-7-19)26(17-22)25-9-4-8-24(25)20-14-21(29(36)37)16-23(15-20)34-13-5-10-28(34)35/h1-3,6-7,11-12,14-17H,4-5,8-10,13,18H2,(H,36,37).
What are the key properties of 3-(2-oxopyrrolidin-1-yl)-5-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoic acid?
3-(2-oxopyrrolidin-1-yl)-5-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoic acid has a molecular weight of 521.54 g/mol, XLogP of 7.20, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxopyrrolidin-1-yl)-5-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoic acid is sourced from PubChem (CID 10128558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).