4-[3-[3-tert-butyl-4-(2-oxopyrrolidin-1-yl)phenyl]-4-(2-hydroxyethoxy)phenyl]benzoic acid

C29H31NO5 — CID 11634244

IUPAC4-[3-[3-tert-butyl-4-(2-oxopyrrolidin-1-yl)phenyl]-4-(2-hydroxyethoxy)phenyl]benzoic acid
SMILESCC(C)(C)c1cc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2OCCO)ccc1N1CCCC1=O
InChIInChI=1S/C29H31NO5/c1-29(2,3)24-18-22(10-12-25(24)30-14-4-5-27(30)32)23-17-21(11-13-26(23)35-16-15-31)19-6-8-20(9-7-19)28(33)34/h6-13,17-18,31H,4-5,14-16H2,1-3H3,(H,33,34)
InChIKeyKJXUVPHGZBSVDB-UHFFFAOYSA-N
MW473.57 g/mol
LogP5.51
Rot. Bonds7

About 4-[3-[3-tert-butyl-4-(2-oxopyrrolidin-1-yl)phenyl]-4-(2-hydroxyethoxy)phenyl]benzoic acid

4-[3-[3-tert-butyl-4-(2-oxopyrrolidin-1-yl)phenyl]-4-(2-hydroxyethoxy)phenyl]benzoic acid (PubChem CID 11634244) has the molecular formula C29H31NO5 and a molecular weight of 473.57 g/mol. Its IUPAC name is 4-[3-[3-tert-butyl-4-(2-oxopyrrolidin-1-yl)phenyl]-4-(2-hydroxyethoxy)phenyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[3-tert-butyl-4-(2-oxopyrrolidin-1-yl)phenyl]-4-(2-hydroxyethoxy)phenyl]benzoic acid
PubChem CID11634244
Molecular FormulaC29H31NO5
Molecular Weight473.57 g/mol
Exact Mass473.22
IUPAC Name4-[3-[3-tert-butyl-4-(2-oxopyrrolidin-1-yl)phenyl]-4-(2-hydroxyethoxy)phenyl]benzoic acid
SMILESCC(C)(C)c1cc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2OCCO)ccc1N1CCCC1=O
InChIInChI=1S/C29H31NO5/c1-29(2,3)24-18-22(10-12-25(24)30-14-4-5-27(30)32)23-17-21(11-13-26(23)35-16-15-31)19-6-8-20(9-7-19)28(33)34/h6-13,17-18,31H,4-5,14-16H2,1-3H3,(H,33,34)
InChIKeyKJXUVPHGZBSVDB-UHFFFAOYSA-N
XLogP5.51
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.57
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-tert-butyl-4-(2-oxopyrrolidin-1-yl)phenyl]-4-(2-hydroxyethoxy)phenyl]benzoic acid?
The IUPAC name of 4-[3-[3-tert-butyl-4-(2-oxopyrrolidin-1-yl)phenyl]-4-(2-hydroxyethoxy)phenyl]benzoic acid (CID 11634244) is 4-[3-[3-tert-butyl-4-(2-oxopyrrolidin-1-yl)phenyl]-4-(2-hydroxyethoxy)phenyl]benzoic acid.
What is the SMILES notation for 4-[3-[3-tert-butyl-4-(2-oxopyrrolidin-1-yl)phenyl]-4-(2-hydroxyethoxy)phenyl]benzoic acid?
The canonical SMILES for 4-[3-[3-tert-butyl-4-(2-oxopyrrolidin-1-yl)phenyl]-4-(2-hydroxyethoxy)phenyl]benzoic acid is CC(C)(C)c1cc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2OCCO)ccc1N1CCCC1=O.
What is the InChIKey of 4-[3-[3-tert-butyl-4-(2-oxopyrrolidin-1-yl)phenyl]-4-(2-hydroxyethoxy)phenyl]benzoic acid?
The InChIKey is KJXUVPHGZBSVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO5/c1-29(2,3)24-18-22(10-12-25(24)30-14-4-5-27(30)32)23-17-21(11-13-26(23)35-16-15-31)19-6-8-20(9-7-19)28(33)34/h6-13,17-18,31H,4-5,14-16H2,1-3H3,(H,33,34).
What are the key properties of 4-[3-[3-tert-butyl-4-(2-oxopyrrolidin-1-yl)phenyl]-4-(2-hydroxyethoxy)phenyl]benzoic acid?
4-[3-[3-tert-butyl-4-(2-oxopyrrolidin-1-yl)phenyl]-4-(2-hydroxyethoxy)phenyl]benzoic acid has a molecular weight of 473.57 g/mol, XLogP of 5.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-tert-butyl-4-(2-oxopyrrolidin-1-yl)phenyl]-4-(2-hydroxyethoxy)phenyl]benzoic acid is sourced from PubChem (CID 11634244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).