4-[3-[3-[[5-(1,3-benzodioxol-5-yl)-2-methylpentan-2-yl]amino]-2-hydroxypropoxy]-4-cyanophenyl]benzoic acid

C30H32N2O6 — CID 18471171

IUPAC4-[3-[3-[[5-(1,3-benzodioxol-5-yl)-2-methylpentan-2-yl]amino]-2-hydroxypropoxy]-4-cyanophenyl]benzoic acid
SMILESCC(C)(CCCc1ccc2c(c1)OCO2)NCC(O)COc1cc(-c2ccc(C(=O)O)cc2)ccc1C#N
InChIInChI=1S/C30H32N2O6/c1-30(2,13-3-4-20-5-12-26-28(14-20)38-19-37-26)32-17-25(33)18-36-27-15-23(10-11-24(27)16-31)21-6-8-22(9-7-21)29(34)35/h5-12,14-15,25,32-33H,3-4,13,17-19H2,1-2H3,(H,34,35)
InChIKeyHSRFAZHAECWXLB-UHFFFAOYSA-N
MW516.59 g/mol
LogP4.78
Rot. Bonds12

About 4-[3-[3-[[5-(1,3-benzodioxol-5-yl)-2-methylpentan-2-yl]amino]-2-hydroxypropoxy]-4-cyanophenyl]benzoic acid

4-[3-[3-[[5-(1,3-benzodioxol-5-yl)-2-methylpentan-2-yl]amino]-2-hydroxypropoxy]-4-cyanophenyl]benzoic acid (PubChem CID 18471171) has the molecular formula C30H32N2O6 and a molecular weight of 516.59 g/mol. Its IUPAC name is 4-[3-[3-[[5-(1,3-benzodioxol-5-yl)-2-methylpentan-2-yl]amino]-2-hydroxypropoxy]-4-cyanophenyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[3-[[5-(1,3-benzodioxol-5-yl)-2-methylpentan-2-yl]amino]-2-hydroxypropoxy]-4-cyanophenyl]benzoic acid
PubChem CID18471171
Molecular FormulaC30H32N2O6
Molecular Weight516.59 g/mol
Exact Mass516.23
IUPAC Name4-[3-[3-[[5-(1,3-benzodioxol-5-yl)-2-methylpentan-2-yl]amino]-2-hydroxypropoxy]-4-cyanophenyl]benzoic acid
SMILESCC(C)(CCCc1ccc2c(c1)OCO2)NCC(O)COc1cc(-c2ccc(C(=O)O)cc2)ccc1C#N
InChIInChI=1S/C30H32N2O6/c1-30(2,13-3-4-20-5-12-26-28(14-20)38-19-37-26)32-17-25(33)18-36-27-15-23(10-11-24(27)16-31)21-6-8-22(9-7-21)29(34)35/h5-12,14-15,25,32-33H,3-4,13,17-19H2,1-2H3,(H,34,35)
InChIKeyHSRFAZHAECWXLB-UHFFFAOYSA-N
XLogP4.78
TPSA121.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.59
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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-(2-chlorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropoxy]-4-cyanophenyl]benzoic acid
CID 70149624
4-[4-cyano-3-[(2R)-2-hydroxy-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propoxy]phenyl]benzoic acid
CID 70141033
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)-3-[[1-(3,4-dichlorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]benzoic acid
CID 70141068
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-[(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-[2-hydroxy-3-[[1-(3-methoxyphenyl)-2-methylpropan-2-yl]amino]propoxy]phenyl]benzoic acid
CID 18471182
4-[4-cyano-3-[(2S)-2-hydroxy-3-[[1-(3-methoxyphenyl)-2-methylpropan-2-yl]amino]propoxy]phenyl]benzoic acid
CID 70143777
N-[3-cyano-4-[2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propoxy]phenyl]-N,4-dimethylbenzenesulfonamide
CID 57023388
4-[4-cyano-3-[(2S)-3-[cyclopropyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-hydroxypropoxy]phenyl]benzoic acid
CID 70023987

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-[[5-(1,3-benzodioxol-5-yl)-2-methylpentan-2-yl]amino]-2-hydroxypropoxy]-4-cyanophenyl]benzoic acid?
The IUPAC name of 4-[3-[3-[[5-(1,3-benzodioxol-5-yl)-2-methylpentan-2-yl]amino]-2-hydroxypropoxy]-4-cyanophenyl]benzoic acid (CID 18471171) is 4-[3-[3-[[5-(1,3-benzodioxol-5-yl)-2-methylpentan-2-yl]amino]-2-hydroxypropoxy]-4-cyanophenyl]benzoic acid.
What is the SMILES notation for 4-[3-[3-[[5-(1,3-benzodioxol-5-yl)-2-methylpentan-2-yl]amino]-2-hydroxypropoxy]-4-cyanophenyl]benzoic acid?
The canonical SMILES for 4-[3-[3-[[5-(1,3-benzodioxol-5-yl)-2-methylpentan-2-yl]amino]-2-hydroxypropoxy]-4-cyanophenyl]benzoic acid is CC(C)(CCCc1ccc2c(c1)OCO2)NCC(O)COc1cc(-c2ccc(C(=O)O)cc2)ccc1C#N.
What is the InChIKey of 4-[3-[3-[[5-(1,3-benzodioxol-5-yl)-2-methylpentan-2-yl]amino]-2-hydroxypropoxy]-4-cyanophenyl]benzoic acid?
The InChIKey is HSRFAZHAECWXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O6/c1-30(2,13-3-4-20-5-12-26-28(14-20)38-19-37-26)32-17-25(33)18-36-27-15-23(10-11-24(27)16-31)21-6-8-22(9-7-21)29(34)35/h5-12,14-15,25,32-33H,3-4,13,17-19H2,1-2H3,(H,34,35).
What are the key properties of 4-[3-[3-[[5-(1,3-benzodioxol-5-yl)-2-methylpentan-2-yl]amino]-2-hydroxypropoxy]-4-cyanophenyl]benzoic acid?
4-[3-[3-[[5-(1,3-benzodioxol-5-yl)-2-methylpentan-2-yl]amino]-2-hydroxypropoxy]-4-cyanophenyl]benzoic acid has a molecular weight of 516.59 g/mol, XLogP of 4.78, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-[[5-(1,3-benzodioxol-5-yl)-2-methylpentan-2-yl]amino]-2-hydroxypropoxy]-4-cyanophenyl]benzoic acid is sourced from PubChem (CID 18471171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).