3-[3-[[4-[(3-chlorophenyl)-methoxymethyl]-2,4-dihydroxyazetidin-2-yl]methylamino]phenyl]benzoic acid

C25H25ClN2O5 — CID 91051018

IUPAC3-[3-[[4-[(3-chlorophenyl)-methoxymethyl]-2,4-dihydroxyazetidin-2-yl]methylamino]phenyl]benzoic acid
SMILESCOC(c1cccc(Cl)c1)C1(O)CC(O)(CNc2cccc(-c3cccc(C(=O)O)c3)c2)N1
InChIInChI=1S/C25H25ClN2O5/c1-33-22(18-7-3-9-20(26)12-18)25(32)14-24(31,28-25)15-27-21-10-4-6-17(13-21)16-5-2-8-19(11-16)23(29)30/h2-13,22,27-28,31-32H,14-15H2,1H3,(H,29,30)
InChIKeyLMTGUYWQHNJWPU-UHFFFAOYSA-N
MW468.94 g/mol
LogP3.88
Rot. Bonds8

About 3-[3-[[4-[(3-chlorophenyl)-methoxymethyl]-2,4-dihydroxyazetidin-2-yl]methylamino]phenyl]benzoic acid

3-[3-[[4-[(3-chlorophenyl)-methoxymethyl]-2,4-dihydroxyazetidin-2-yl]methylamino]phenyl]benzoic acid (PubChem CID 91051018) has the molecular formula C25H25ClN2O5 and a molecular weight of 468.94 g/mol. Its IUPAC name is 3-[3-[[4-[(3-chlorophenyl)-methoxymethyl]-2,4-dihydroxyazetidin-2-yl]methylamino]phenyl]benzoic acid.

Molecular Properties

Compound Name3-[3-[[4-[(3-chlorophenyl)-methoxymethyl]-2,4-dihydroxyazetidin-2-yl]methylamino]phenyl]benzoic acid
PubChem CID91051018
Molecular FormulaC25H25ClN2O5
Molecular Weight468.94 g/mol
Exact Mass468.15
IUPAC Name3-[3-[[4-[(3-chlorophenyl)-methoxymethyl]-2,4-dihydroxyazetidin-2-yl]methylamino]phenyl]benzoic acid
SMILESCOC(c1cccc(Cl)c1)C1(O)CC(O)(CNc2cccc(-c3cccc(C(=O)O)c3)c2)N1
InChIInChI=1S/C25H25ClN2O5/c1-33-22(18-7-3-9-20(26)12-18)25(32)14-24(31,28-25)15-27-21-10-4-6-17(13-21)16-5-2-8-19(11-16)23(29)30/h2-13,22,27-28,31-32H,14-15H2,1H3,(H,29,30)
InChIKeyLMTGUYWQHNJWPU-UHFFFAOYSA-N
XLogP3.88
TPSA111.05 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.94
LogP ≤ 53.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 3-[3-[[4-[(3-chlorophenyl)-methoxymethyl]-2,4-dihydroxyazetidin-2-yl]methylamino]phenyl]benzoic acid with MolForge

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Related Compounds

3-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]benzoic acid;methyl 3-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]benzoate
CID 159945768
3-[3-[3-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]benzoic acid;methyl 3-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]benzoate
CID 162167058
aziridin-1-yl 3-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethylamino]phenyl]benzoate
CID 129075113
3-[3-[[[4-[(3-chlorophenyl)-hydroxymethyl]-2,4-dihydroxyazetidin-2-yl]-dihydroxymethyl]amino]-2,4,5,6-tetrahydroxyphenyl]benzoic acid
CID 90838865
3-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzoic acid
CID 102823238
3-chloro-N-[3-[4-methoxy-3-(piperazin-1-ylmethyl)phenyl]phenyl]benzamide
CID 44524315
methyl 3-(3-chloroanilino)-2-phenylpropanoate
CID 64565623
3-[(3-methoxy-3-methylbutyl)amino]benzoic acid
CID 106675116
3-(4-chlorophenyl)benzoic acid
CID 2757419
3-[[1-(hydroxymethyl)cyclopentyl]methylamino]benzoic acid
CID 102823234
3-(2-phenylpropylamino)benzoic acid
CID 43139349
2-(3-chloroanilino)-1-(4-methylpiperazin-1-yl)ethanone
CID 28580633

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[4-[(3-chlorophenyl)-methoxymethyl]-2,4-dihydroxyazetidin-2-yl]methylamino]phenyl]benzoic acid?
The IUPAC name of 3-[3-[[4-[(3-chlorophenyl)-methoxymethyl]-2,4-dihydroxyazetidin-2-yl]methylamino]phenyl]benzoic acid (CID 91051018) is 3-[3-[[4-[(3-chlorophenyl)-methoxymethyl]-2,4-dihydroxyazetidin-2-yl]methylamino]phenyl]benzoic acid.
What is the SMILES notation for 3-[3-[[4-[(3-chlorophenyl)-methoxymethyl]-2,4-dihydroxyazetidin-2-yl]methylamino]phenyl]benzoic acid?
The canonical SMILES for 3-[3-[[4-[(3-chlorophenyl)-methoxymethyl]-2,4-dihydroxyazetidin-2-yl]methylamino]phenyl]benzoic acid is COC(c1cccc(Cl)c1)C1(O)CC(O)(CNc2cccc(-c3cccc(C(=O)O)c3)c2)N1.
What is the InChIKey of 3-[3-[[4-[(3-chlorophenyl)-methoxymethyl]-2,4-dihydroxyazetidin-2-yl]methylamino]phenyl]benzoic acid?
The InChIKey is LMTGUYWQHNJWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O5/c1-33-22(18-7-3-9-20(26)12-18)25(32)14-24(31,28-25)15-27-21-10-4-6-17(13-21)16-5-2-8-19(11-16)23(29)30/h2-13,22,27-28,31-32H,14-15H2,1H3,(H,29,30).
What are the key properties of 3-[3-[[4-[(3-chlorophenyl)-methoxymethyl]-2,4-dihydroxyazetidin-2-yl]methylamino]phenyl]benzoic acid?
3-[3-[[4-[(3-chlorophenyl)-methoxymethyl]-2,4-dihydroxyazetidin-2-yl]methylamino]phenyl]benzoic acid has a molecular weight of 468.94 g/mol, XLogP of 3.88, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[4-[(3-chlorophenyl)-methoxymethyl]-2,4-dihydroxyazetidin-2-yl]methylamino]phenyl]benzoic acid is sourced from PubChem (CID 91051018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).