2-[4-[[1-[[2-(benzotriazol-2-yl)-4-thiophen-2-ylphenoxy]methyl]cyclopropyl]methoxy]phenyl]acetic acid

C29H25N3O4S — CID 70956064

IUPAC2-[4-[[1-[[2-(benzotriazol-2-yl)-4-thiophen-2-ylphenoxy]methyl]cyclopropyl]methoxy]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(OCC2(COc3ccc(-c4cccs4)cc3-n3nc4ccccc4n3)CC2)cc1
InChIInChI=1S/C29H25N3O4S/c33-28(34)16-20-7-10-22(11-8-20)35-18-29(13-14-29)19-36-26-12-9-21(27-6-3-15-37-27)17-25(26)32-30-23-4-1-2-5-24(23)31-32/h1-12,15,17H,13-14,16,18-19H2,(H,33,34)
InChIKeyPGFGBRKGBIGYIJ-UHFFFAOYSA-N
MW511.60 g/mol
LogP6.01
Rot. Bonds10

About 2-[4-[[1-[[2-(benzotriazol-2-yl)-4-thiophen-2-ylphenoxy]methyl]cyclopropyl]methoxy]phenyl]acetic acid

2-[4-[[1-[[2-(benzotriazol-2-yl)-4-thiophen-2-ylphenoxy]methyl]cyclopropyl]methoxy]phenyl]acetic acid (PubChem CID 70956064) has the molecular formula C29H25N3O4S and a molecular weight of 511.60 g/mol. Its IUPAC name is 2-[4-[[1-[[2-(benzotriazol-2-yl)-4-thiophen-2-ylphenoxy]methyl]cyclopropyl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[1-[[2-(benzotriazol-2-yl)-4-thiophen-2-ylphenoxy]methyl]cyclopropyl]methoxy]phenyl]acetic acid
PubChem CID70956064
Molecular FormulaC29H25N3O4S
Molecular Weight511.60 g/mol
Exact Mass511.16
IUPAC Name2-[4-[[1-[[2-(benzotriazol-2-yl)-4-thiophen-2-ylphenoxy]methyl]cyclopropyl]methoxy]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(OCC2(COc3ccc(-c4cccs4)cc3-n3nc4ccccc4n3)CC2)cc1
InChIInChI=1S/C29H25N3O4S/c33-28(34)16-20-7-10-22(11-8-20)35-18-29(13-14-29)19-36-26-12-9-21(27-6-3-15-37-27)17-25(26)32-30-23-4-1-2-5-24(23)31-32/h1-12,15,17H,13-14,16,18-19H2,(H,33,34)
InChIKeyPGFGBRKGBIGYIJ-UHFFFAOYSA-N
XLogP6.01
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.60
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-[[1-[[2-(benzotriazol-2-yl)-4-thiophen-2-ylphenoxy]methyl]cyclopropyl]methoxy]phenyl]acetic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-[[2-(benzotriazol-2-yl)-4-thiophen-2-ylphenoxy]methyl]cyclopropyl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[4-[[1-[[2-(benzotriazol-2-yl)-4-thiophen-2-ylphenoxy]methyl]cyclopropyl]methoxy]phenyl]acetic acid (CID 70956064) is 2-[4-[[1-[[2-(benzotriazol-2-yl)-4-thiophen-2-ylphenoxy]methyl]cyclopropyl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[1-[[2-(benzotriazol-2-yl)-4-thiophen-2-ylphenoxy]methyl]cyclopropyl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[1-[[2-(benzotriazol-2-yl)-4-thiophen-2-ylphenoxy]methyl]cyclopropyl]methoxy]phenyl]acetic acid is O=C(O)Cc1ccc(OCC2(COc3ccc(-c4cccs4)cc3-n3nc4ccccc4n3)CC2)cc1.
What is the InChIKey of 2-[4-[[1-[[2-(benzotriazol-2-yl)-4-thiophen-2-ylphenoxy]methyl]cyclopropyl]methoxy]phenyl]acetic acid?
The InChIKey is PGFGBRKGBIGYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O4S/c33-28(34)16-20-7-10-22(11-8-20)35-18-29(13-14-29)19-36-26-12-9-21(27-6-3-15-37-27)17-25(26)32-30-23-4-1-2-5-24(23)31-32/h1-12,15,17H,13-14,16,18-19H2,(H,33,34).
What are the key properties of 2-[4-[[1-[[2-(benzotriazol-2-yl)-4-thiophen-2-ylphenoxy]methyl]cyclopropyl]methoxy]phenyl]acetic acid?
2-[4-[[1-[[2-(benzotriazol-2-yl)-4-thiophen-2-ylphenoxy]methyl]cyclopropyl]methoxy]phenyl]acetic acid has a molecular weight of 511.60 g/mol, XLogP of 6.01, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-[[2-(benzotriazol-2-yl)-4-thiophen-2-ylphenoxy]methyl]cyclopropyl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 70956064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).