4-[2-[1-[3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid

C30H36FNO4 — CID 11443292

IUPAC4-[2-[1-[3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid
SMILESCc1ccc(CC(C)(C)NCC(O)COC(C)c2ccccc2-c2ccc(C(=O)O)c(C)c2)cc1F
InChIInChI=1S/C30H36FNO4/c1-19-10-11-22(15-28(19)31)16-30(4,5)32-17-24(33)18-36-21(3)26-8-6-7-9-27(26)23-12-13-25(29(34)35)20(2)14-23/h6-15,21,24,32-33H,16-18H2,1-5H3,(H,34,35)
InChIKeyXUZPXYZNDHHEST-UHFFFAOYSA-N
MW493.62 g/mol
LogP5.86
Rot. Bonds11

About 4-[2-[1-[3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid

4-[2-[1-[3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid (PubChem CID 11443292) has the molecular formula C30H36FNO4 and a molecular weight of 493.62 g/mol. Its IUPAC name is 4-[2-[1-[3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[2-[1-[3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid
PubChem CID11443292
Molecular FormulaC30H36FNO4
Molecular Weight493.62 g/mol
Exact Mass493.26
IUPAC Name4-[2-[1-[3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid
SMILESCc1ccc(CC(C)(C)NCC(O)COC(C)c2ccccc2-c2ccc(C(=O)O)c(C)c2)cc1F
InChIInChI=1S/C30H36FNO4/c1-19-10-11-22(15-28(19)31)16-30(4,5)32-17-24(33)18-36-21(3)26-8-6-7-9-27(26)23-12-13-25(29(34)35)20(2)14-23/h6-15,21,24,32-33H,16-18H2,1-5H3,(H,34,35)
InChIKeyXUZPXYZNDHHEST-UHFFFAOYSA-N
XLogP5.86
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.62
LogP ≤ 55.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[2-[1-[3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid with MolForge

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Related Compounds

Encaleret
CID 46917559
(R)-4''-(2-(2-hydroxy-2-phenylethylamino)ethyl)-3-isobutylbiphenyl-4-carboxylic acid
CID 10002049
4-(2-{[(1S,2R)-2-Hydroxy-1-methyl-2-phenylethyl]amino}ethyl)-3-isobutyl-4-biphenylcarboxylic acid
CID 11224220
4-((7S)-7-{[(2R)-2-Hydroxy-2-(4-methylphenyl)ethyl]amino}-5,6,7,8-tetrahydro-2-naphthalenyl)benzoic Acid
CID 24950562
Brl 26830A
CID 6438331
Encaleret sulfate
CID 51049993
4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenyl]benzoic acid
CID 24895789
3-[2-((1R)-1-{(2R)-2-Hydroxy-3-[2-methyl-1-(naphthalen-2-yl)propan-2-ylamino]propoxy}ethyl)phenyl]propionic acid
CID 11408302
[2-Hydroxy-3-[[2-methyl-1-[(2-phenylacetyl)amino]propan-2-yl]amino]propyl] 2-fluorobenzoate
CID 13603830
N-[2-(4-Carbomethoxy-3-methylphenyl)-1-methylethyl]-2-hydroxy-2-(3-trifluoromethylphenyl)ethanamine
CID 20501351
N-(3-(4-Carbomethoxyphenyl)propyl)-2-hydroxy-2-(3-trifluoromethylphenyl)ethanamine
CID 20501352
4-[2-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]-2-methylbenzoic acid
CID 51347014

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-[3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid?
The IUPAC name of 4-[2-[1-[3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid (CID 11443292) is 4-[2-[1-[3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[2-[1-[3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid?
The canonical SMILES for 4-[2-[1-[3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid is Cc1ccc(CC(C)(C)NCC(O)COC(C)c2ccccc2-c2ccc(C(=O)O)c(C)c2)cc1F.
What is the InChIKey of 4-[2-[1-[3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid?
The InChIKey is XUZPXYZNDHHEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FNO4/c1-19-10-11-22(15-28(19)31)16-30(4,5)32-17-24(33)18-36-21(3)26-8-6-7-9-27(26)23-12-13-25(29(34)35)20(2)14-23/h6-15,21,24,32-33H,16-18H2,1-5H3,(H,34,35).
What are the key properties of 4-[2-[1-[3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid?
4-[2-[1-[3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid has a molecular weight of 493.62 g/mol, XLogP of 5.86, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-[3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid is sourced from PubChem (CID 11443292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).