4-[4-cyano-3-[(2R)-2-hydroxy-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propoxy]phenyl]benzoic acid

C28H30N2O5 — CID 70141033

IUPAC4-[4-cyano-3-[(2R)-2-hydroxy-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propoxy]phenyl]benzoic acid
SMILESCOc1ccc(CC(C)(C)NC[C@@H](O)COc2cc(-c3ccc(C(=O)O)cc3)ccc2C#N)cc1
InChIInChI=1S/C28H30N2O5/c1-28(2,15-19-4-12-25(34-3)13-5-19)30-17-24(31)18-35-26-14-22(10-11-23(26)16-29)20-6-8-21(9-7-20)27(32)33/h4-14,24,30-31H,15,17-18H2,1-3H3,(H,32,33)/t24-/m1/s1
InChIKeyNPWNSGOJIVDGJA-XMMPIXPASA-N
MW474.56 g/mol
LogP4.28
Rot. Bonds11

About 4-[4-cyano-3-[(2R)-2-hydroxy-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propoxy]phenyl]benzoic acid

4-[4-cyano-3-[(2R)-2-hydroxy-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propoxy]phenyl]benzoic acid (PubChem CID 70141033) has the molecular formula C28H30N2O5 and a molecular weight of 474.56 g/mol. Its IUPAC name is 4-[4-cyano-3-[(2R)-2-hydroxy-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propoxy]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-cyano-3-[(2R)-2-hydroxy-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propoxy]phenyl]benzoic acid
PubChem CID70141033
Molecular FormulaC28H30N2O5
Molecular Weight474.56 g/mol
Exact Mass474.22
IUPAC Name4-[4-cyano-3-[(2R)-2-hydroxy-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propoxy]phenyl]benzoic acid
SMILESCOc1ccc(CC(C)(C)NC[C@@H](O)COc2cc(-c3ccc(C(=O)O)cc3)ccc2C#N)cc1
InChIInChI=1S/C28H30N2O5/c1-28(2,15-19-4-12-25(34-3)13-5-19)30-17-24(31)18-35-26-14-22(10-11-23(26)16-29)20-6-8-21(9-7-20)27(32)33/h4-14,24,30-31H,15,17-18H2,1-3H3,(H,32,33)/t24-/m1/s1
InChIKeyNPWNSGOJIVDGJA-XMMPIXPASA-N
XLogP4.28
TPSA111.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[4-cyano-3-[(2R)-2-hydroxy-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propoxy]phenyl]benzoic acid with MolForge

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Related Compounds

4-[4-cyano-3-[3-[[1-(4-ethoxyphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]benzoic acid
CID 70141779
4-[4-cyano-3-[(2S)-2-hydroxy-3-[[2-methyl-1-(4-phenoxyphenyl)propan-2-yl]amino]propoxy]phenyl]benzoic acid
CID 70142176
4-[4-cyano-3-[(2S)-2-hydroxy-3-[[1-(3-methoxyphenyl)-2-methylpropan-2-yl]amino]propoxy]phenyl]benzoic acid
CID 70143777
4-[4-cyano-3-[2-hydroxy-3-[[1-(3-methoxyphenyl)-2-methylpropan-2-yl]amino]propoxy]phenyl]benzoic acid
CID 18471182
4-[4-cyano-3-[(2S)-3-[[1-(3,4-dichlorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]benzoic acid
CID 70141068
4-[4-cyano-3-[2-hydroxy-3-[[2-methyl-1-(3-phenylphenyl)propan-2-yl]amino]propoxy]phenyl]benzoic acid
CID 70141549
4-[4-cyano-3-[(2R)-3-[[1-(4-ethyl-2,5-difluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]benzoic acid
CID 70141293
4-[4-cyano-3-[(2R)-2-hydroxy-3-[[2-methyl-1-(2-phenylphenyl)propan-2-yl]amino]propoxy]phenyl]benzoic acid
CID 70142325
4-[4-cyano-3-[(2R)-3-[[5-(2-cyanophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropoxy]phenyl]benzoic acid
CID 70141980
4-[3-[3-[[5-(1,3-benzodioxol-5-yl)-2-methylpentan-2-yl]amino]-2-hydroxypropoxy]-4-cyanophenyl]benzoic acid
CID 18471171
4-[3-[3-[[5-(2-chlorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropoxy]-4-cyanophenyl]benzoic acid
CID 70149624
3-[4-cyano-3-[2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]phenyl]propanoic acid
CID 22461705

Frequently Asked Questions

What is the IUPAC name of 4-[4-cyano-3-[(2R)-2-hydroxy-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propoxy]phenyl]benzoic acid?
The IUPAC name of 4-[4-cyano-3-[(2R)-2-hydroxy-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propoxy]phenyl]benzoic acid (CID 70141033) is 4-[4-cyano-3-[(2R)-2-hydroxy-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propoxy]phenyl]benzoic acid.
What is the SMILES notation for 4-[4-cyano-3-[(2R)-2-hydroxy-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propoxy]phenyl]benzoic acid?
The canonical SMILES for 4-[4-cyano-3-[(2R)-2-hydroxy-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propoxy]phenyl]benzoic acid is COc1ccc(CC(C)(C)NC[C@@H](O)COc2cc(-c3ccc(C(=O)O)cc3)ccc2C#N)cc1.
What is the InChIKey of 4-[4-cyano-3-[(2R)-2-hydroxy-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propoxy]phenyl]benzoic acid?
The InChIKey is NPWNSGOJIVDGJA-XMMPIXPASA-N. The full InChI is InChI=1S/C28H30N2O5/c1-28(2,15-19-4-12-25(34-3)13-5-19)30-17-24(31)18-35-26-14-22(10-11-23(26)16-29)20-6-8-21(9-7-20)27(32)33/h4-14,24,30-31H,15,17-18H2,1-3H3,(H,32,33)/t24-/m1/s1.
What are the key properties of 4-[4-cyano-3-[(2R)-2-hydroxy-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propoxy]phenyl]benzoic acid?
4-[4-cyano-3-[(2R)-2-hydroxy-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propoxy]phenyl]benzoic acid has a molecular weight of 474.56 g/mol, XLogP of 4.28, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-cyano-3-[(2R)-2-hydroxy-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propoxy]phenyl]benzoic acid is sourced from PubChem (CID 70141033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).