2-[[2-[4-[4-[(1-benzoylpyrrolidin-2-yl)methoxy]phenoxy]phenyl]acetyl]amino]benzoic acid

C33H30N2O6 — CID 20601744

IUPAC2-[[2-[4-[4-[(1-benzoylpyrrolidin-2-yl)methoxy]phenoxy]phenyl]acetyl]amino]benzoic acid
SMILESO=C(Cc1ccc(Oc2ccc(OCC3CCCN3C(=O)c3ccccc3)cc2)cc1)Nc1ccccc1C(=O)O
InChIInChI=1S/C33H30N2O6/c36-31(34-30-11-5-4-10-29(30)33(38)39)21-23-12-14-27(15-13-23)41-28-18-16-26(17-19-28)40-22-25-9-6-20-35(25)32(37)24-7-2-1-3-8-24/h1-5,7-8,10-19,25H,6,9,20-22H2,(H,34,36)(H,38,39)
InChIKeyDIUSJZUMAZERBX-UHFFFAOYSA-N
MW550.61 g/mol
LogP6.04
Rot. Bonds10

About 2-[[2-[4-[4-[(1-benzoylpyrrolidin-2-yl)methoxy]phenoxy]phenyl]acetyl]amino]benzoic acid

2-[[2-[4-[4-[(1-benzoylpyrrolidin-2-yl)methoxy]phenoxy]phenyl]acetyl]amino]benzoic acid (PubChem CID 20601744) has the molecular formula C33H30N2O6 and a molecular weight of 550.61 g/mol. Its IUPAC name is 2-[[2-[4-[4-[(1-benzoylpyrrolidin-2-yl)methoxy]phenoxy]phenyl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-[4-[4-[(1-benzoylpyrrolidin-2-yl)methoxy]phenoxy]phenyl]acetyl]amino]benzoic acid
PubChem CID20601744
Molecular FormulaC33H30N2O6
Molecular Weight550.61 g/mol
Exact Mass550.21
IUPAC Name2-[[2-[4-[4-[(1-benzoylpyrrolidin-2-yl)methoxy]phenoxy]phenyl]acetyl]amino]benzoic acid
SMILESO=C(Cc1ccc(Oc2ccc(OCC3CCCN3C(=O)c3ccccc3)cc2)cc1)Nc1ccccc1C(=O)O
InChIInChI=1S/C33H30N2O6/c36-31(34-30-11-5-4-10-29(30)33(38)39)21-23-12-14-27(15-13-23)41-28-18-16-26(17-19-28)40-22-25-9-6-20-35(25)32(37)24-7-2-1-3-8-24/h1-5,7-8,10-19,25H,6,9,20-22H2,(H,34,36)(H,38,39)
InChIKeyDIUSJZUMAZERBX-UHFFFAOYSA-N
XLogP6.04
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.61
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[2-[4-[4-[(1-benzoylpyrrolidin-2-yl)methoxy]phenoxy]phenyl]acetyl]amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-[4-[4-[[(2R)-1-acetylpyrrolidin-2-yl]methoxy]phenoxy]phenyl]acetyl]amino]benzoic acid;ethane
CID 161307667
2-[[2-[4-[4-[(1-benzoylpiperidin-2-yl)methoxy]phenoxy]phenyl]ethanethioyl]-methylamino]benzoic acid
CID 20780980
2-[[2-[4-[4-[(3S)-1-benzoylpyrrolidin-3-yl]sulfanylphenoxy]phenyl]acetyl]amino]benzoic acid
CID 59111571
2-[[2-[4-[4-(5-methoxycyclooctyl)oxyphenoxy]phenyl]acetyl]amino]benzoic acid
CID 20781005
2-[[2-[4-(4-piperidin-4-yloxyphenoxy)phenyl]acetyl]amino]benzoic acid
CID 22484932
2-[[2-[4-[4-[4-[(4-carboxybenzoyl)amino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid
CID 20601867
[2-(aminomethyl)pyrrolidin-1-yl]-[4-(phenoxymethyl)phenyl]methanone
CID 119632417
tert-butyl 2-[(4-phenoxyphenoxy)methyl]pyrrolidine-1-carboxylate
CID 69003420
2-[[2-[4-[6-(4-aminocyclohexyl)oxynaphthalen-2-yl]oxyphenyl]acetyl]amino]benzoic acid
CID 22484871
2-[[2-[6-(4-cyclopentyloxyphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid
CID 20602350
[2-(methylaminomethyl)pyrrolidin-1-yl]-(4-phenylmethoxyphenyl)methanone;hydrochloride
CID 119649052
4-[[(2S)-1-(2-chlorobenzoyl)pyrrolidin-2-yl]methoxy]-N-propan-2-ylbenzamide
CID 92900710

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[4-[(1-benzoylpyrrolidin-2-yl)methoxy]phenoxy]phenyl]acetyl]amino]benzoic acid?
The IUPAC name of 2-[[2-[4-[4-[(1-benzoylpyrrolidin-2-yl)methoxy]phenoxy]phenyl]acetyl]amino]benzoic acid (CID 20601744) is 2-[[2-[4-[4-[(1-benzoylpyrrolidin-2-yl)methoxy]phenoxy]phenyl]acetyl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-[4-[4-[(1-benzoylpyrrolidin-2-yl)methoxy]phenoxy]phenyl]acetyl]amino]benzoic acid?
The canonical SMILES for 2-[[2-[4-[4-[(1-benzoylpyrrolidin-2-yl)methoxy]phenoxy]phenyl]acetyl]amino]benzoic acid is O=C(Cc1ccc(Oc2ccc(OCC3CCCN3C(=O)c3ccccc3)cc2)cc1)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[[2-[4-[4-[(1-benzoylpyrrolidin-2-yl)methoxy]phenoxy]phenyl]acetyl]amino]benzoic acid?
The InChIKey is DIUSJZUMAZERBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N2O6/c36-31(34-30-11-5-4-10-29(30)33(38)39)21-23-12-14-27(15-13-23)41-28-18-16-26(17-19-28)40-22-25-9-6-20-35(25)32(37)24-7-2-1-3-8-24/h1-5,7-8,10-19,25H,6,9,20-22H2,(H,34,36)(H,38,39).
What are the key properties of 2-[[2-[4-[4-[(1-benzoylpyrrolidin-2-yl)methoxy]phenoxy]phenyl]acetyl]amino]benzoic acid?
2-[[2-[4-[4-[(1-benzoylpyrrolidin-2-yl)methoxy]phenoxy]phenyl]acetyl]amino]benzoic acid has a molecular weight of 550.61 g/mol, XLogP of 6.04, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-[4-[(1-benzoylpyrrolidin-2-yl)methoxy]phenoxy]phenyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 20601744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).