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

C29H31ClN2O4 — CID 70149624

IUPAC4-[3-[3-[[5-(2-chlorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropoxy]-4-cyanophenyl]benzoic acid
SMILESCC(C)(CCCc1ccccc1Cl)NCC(O)COc1cc(-c2ccc(C(=O)O)cc2)ccc1C#N
InChIInChI=1S/C29H31ClN2O4/c1-29(2,15-5-7-21-6-3-4-8-26(21)30)32-18-25(33)19-36-27-16-23(13-14-24(27)17-31)20-9-11-22(12-10-20)28(34)35/h3-4,6,8-14,16,25,32-33H,5,7,15,18-19H2,1-2H3,(H,34,35)
InChIKeyWJLIFTJJCTWINV-UHFFFAOYSA-N
MW507.03 g/mol
LogP5.71
Rot. Bonds12

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

4-[3-[3-[[5-(2-chlorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropoxy]-4-cyanophenyl]benzoic acid (PubChem CID 70149624) has the molecular formula C29H31ClN2O4 and a molecular weight of 507.03 g/mol. Its IUPAC name is 4-[3-[3-[[5-(2-chlorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropoxy]-4-cyanophenyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[3-[[5-(2-chlorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropoxy]-4-cyanophenyl]benzoic acid
PubChem CID70149624
Molecular FormulaC29H31ClN2O4
Molecular Weight507.03 g/mol
Exact Mass506.20
IUPAC Name4-[3-[3-[[5-(2-chlorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropoxy]-4-cyanophenyl]benzoic acid
SMILESCC(C)(CCCc1ccccc1Cl)NCC(O)COc1cc(-c2ccc(C(=O)O)cc2)ccc1C#N
InChIInChI=1S/C29H31ClN2O4/c1-29(2,15-5-7-21-6-3-4-8-26(21)30)32-18-25(33)19-36-27-16-23(13-14-24(27)17-31)20-9-11-22(12-10-20)28(34)35/h3-4,6,8-14,16,25,32-33H,5,7,15,18-19H2,1-2H3,(H,34,35)
InChIKeyWJLIFTJJCTWINV-UHFFFAOYSA-N
XLogP5.71
TPSA102.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.03
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[3-[3-[[5-(2-chlorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropoxy]-4-cyanophenyl]benzoic acid with MolForge

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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-[4-cyano-3-[(2R)-2-hydroxy-3-[[2-methyl-1-(2-phenylphenyl)propan-2-yl]amino]propoxy]phenyl]benzoic acid
CID 70142325
4-[3-[3-[[5-(1,3-benzodioxol-5-yl)-2-methylpentan-2-yl]amino]-2-hydroxypropoxy]-4-cyanophenyl]benzoic acid
CID 18471171
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-[(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-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propoxy]phenyl]benzoic acid
CID 70141033
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-[3-[[1-(4-ethoxyphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]phenyl]benzoic acid
CID 70141779
ethyl 2-[4-[[(2R)-3-(3-chloro-2-cyanophenoxy)-2-hydroxypropyl]amino]-4-methylpentyl]benzoate
CID 54156574

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-[[5-(2-chlorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropoxy]-4-cyanophenyl]benzoic acid?
The IUPAC name of 4-[3-[3-[[5-(2-chlorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropoxy]-4-cyanophenyl]benzoic acid (CID 70149624) is 4-[3-[3-[[5-(2-chlorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropoxy]-4-cyanophenyl]benzoic acid.
What is the SMILES notation for 4-[3-[3-[[5-(2-chlorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropoxy]-4-cyanophenyl]benzoic acid?
The canonical SMILES for 4-[3-[3-[[5-(2-chlorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropoxy]-4-cyanophenyl]benzoic acid is CC(C)(CCCc1ccccc1Cl)NCC(O)COc1cc(-c2ccc(C(=O)O)cc2)ccc1C#N.
What is the InChIKey of 4-[3-[3-[[5-(2-chlorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropoxy]-4-cyanophenyl]benzoic acid?
The InChIKey is WJLIFTJJCTWINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN2O4/c1-29(2,15-5-7-21-6-3-4-8-26(21)30)32-18-25(33)19-36-27-16-23(13-14-24(27)17-31)20-9-11-22(12-10-20)28(34)35/h3-4,6,8-14,16,25,32-33H,5,7,15,18-19H2,1-2H3,(H,34,35).
What are the key properties of 4-[3-[3-[[5-(2-chlorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropoxy]-4-cyanophenyl]benzoic acid?
4-[3-[3-[[5-(2-chlorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropoxy]-4-cyanophenyl]benzoic acid has a molecular weight of 507.03 g/mol, XLogP of 5.71, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-[[5-(2-chlorophenyl)-2-methylpentan-2-yl]amino]-2-hydroxypropoxy]-4-cyanophenyl]benzoic acid is sourced from PubChem (CID 70149624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).