4-[[5-oxo-1-[4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]pyrrolidin-3-yl]methoxy]benzoic acid

C28H29NO8 — CID 22116061

IUPAC4-[[5-oxo-1-[4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]pyrrolidin-3-yl]methoxy]benzoic acid
SMILESCOc1cc(COc2ccc(N3CC(COc4ccc(C(=O)O)cc4)CC3=O)cc2)cc(OC)c1OC
InChIInChI=1S/C28H29NO8/c1-33-24-12-18(13-25(34-2)27(24)35-3)16-36-23-10-6-21(7-11-23)29-15-19(14-26(29)30)17-37-22-8-4-20(5-9-22)28(31)32/h4-13,19H,14-17H2,1-3H3,(H,31,32)
InChIKeyBGUUTRATXDISFV-UHFFFAOYSA-N
MW507.54 g/mol
LogP4.42
Rot. Bonds11

About 4-[[5-oxo-1-[4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]pyrrolidin-3-yl]methoxy]benzoic acid

4-[[5-oxo-1-[4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]pyrrolidin-3-yl]methoxy]benzoic acid (PubChem CID 22116061) has the molecular formula C28H29NO8 and a molecular weight of 507.54 g/mol. Its IUPAC name is 4-[[5-oxo-1-[4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]pyrrolidin-3-yl]methoxy]benzoic acid.

Molecular Properties

Compound Name4-[[5-oxo-1-[4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]pyrrolidin-3-yl]methoxy]benzoic acid
PubChem CID22116061
Molecular FormulaC28H29NO8
Molecular Weight507.54 g/mol
Exact Mass507.19
IUPAC Name4-[[5-oxo-1-[4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]pyrrolidin-3-yl]methoxy]benzoic acid
SMILESCOc1cc(COc2ccc(N3CC(COc4ccc(C(=O)O)cc4)CC3=O)cc2)cc(OC)c1OC
InChIInChI=1S/C28H29NO8/c1-33-24-12-18(13-25(34-2)27(24)35-3)16-36-23-10-6-21(7-11-23)29-15-19(14-26(29)30)17-37-22-8-4-20(5-9-22)28(31)32/h4-13,19H,14-17H2,1-3H3,(H,31,32)
InChIKeyBGUUTRATXDISFV-UHFFFAOYSA-N
XLogP4.42
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.54
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-oxo-1-[4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]pyrrolidin-3-yl]methoxy]benzoic acid?
The IUPAC name of 4-[[5-oxo-1-[4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]pyrrolidin-3-yl]methoxy]benzoic acid (CID 22116061) is 4-[[5-oxo-1-[4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]pyrrolidin-3-yl]methoxy]benzoic acid.
What is the SMILES notation for 4-[[5-oxo-1-[4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]pyrrolidin-3-yl]methoxy]benzoic acid?
The canonical SMILES for 4-[[5-oxo-1-[4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]pyrrolidin-3-yl]methoxy]benzoic acid is COc1cc(COc2ccc(N3CC(COc4ccc(C(=O)O)cc4)CC3=O)cc2)cc(OC)c1OC.
What is the InChIKey of 4-[[5-oxo-1-[4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]pyrrolidin-3-yl]methoxy]benzoic acid?
The InChIKey is BGUUTRATXDISFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO8/c1-33-24-12-18(13-25(34-2)27(24)35-3)16-36-23-10-6-21(7-11-23)29-15-19(14-26(29)30)17-37-22-8-4-20(5-9-22)28(31)32/h4-13,19H,14-17H2,1-3H3,(H,31,32).
What are the key properties of 4-[[5-oxo-1-[4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]pyrrolidin-3-yl]methoxy]benzoic acid?
4-[[5-oxo-1-[4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]pyrrolidin-3-yl]methoxy]benzoic acid has a molecular weight of 507.54 g/mol, XLogP of 4.42, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-oxo-1-[4-[(3,4,5-trimethoxyphenyl)methoxy]phenyl]pyrrolidin-3-yl]methoxy]benzoic acid is sourced from PubChem (CID 22116061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).