4-[2-[2-[(2S)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenoxy]benzoic acid

C29H34FNO5 — CID 67075162

IUPAC4-[2-[2-[(2S)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenoxy]benzoic acid
SMILESCc1ccc(CC(C)(C)NC[C@H](O)COCCc2ccccc2Oc2ccc(C(=O)O)cc2)cc1F
InChIInChI=1S/C29H34FNO5/c1-20-8-9-21(16-26(20)30)17-29(2,3)31-18-24(32)19-35-15-14-22-6-4-5-7-27(22)36-25-12-10-23(11-13-25)28(33)34/h4-13,16,24,31-32H,14-15,17-19H2,1-3H3,(H,33,34)/t24-/m0/s1
InChIKeyWBRJLWOVXHDRLZ-DEOSSOPVSA-N
MW495.59 g/mol
LogP5.16
Rot. Bonds13

About 4-[2-[2-[(2S)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenoxy]benzoic acid

4-[2-[2-[(2S)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenoxy]benzoic acid (PubChem CID 67075162) has the molecular formula C29H34FNO5 and a molecular weight of 495.59 g/mol. Its IUPAC name is 4-[2-[2-[(2S)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-[2-[(2S)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenoxy]benzoic acid
PubChem CID67075162
Molecular FormulaC29H34FNO5
Molecular Weight495.59 g/mol
Exact Mass495.24
IUPAC Name4-[2-[2-[(2S)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenoxy]benzoic acid
SMILESCc1ccc(CC(C)(C)NC[C@H](O)COCCc2ccccc2Oc2ccc(C(=O)O)cc2)cc1F
InChIInChI=1S/C29H34FNO5/c1-20-8-9-21(16-26(20)30)17-29(2,3)31-18-24(32)19-35-15-14-22-6-4-5-7-27(22)36-25-12-10-23(11-13-25)28(33)34/h4-13,16,24,31-32H,14-15,17-19H2,1-3H3,(H,33,34)/t24-/m0/s1
InChIKeyWBRJLWOVXHDRLZ-DEOSSOPVSA-N
XLogP5.16
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.59
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[2-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenoxy]benzoate
CID 59016787
4-[2-[1-[(2S)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenoxy]-2-(trifluoromethyl)benzoic acid
CID 67075109
4-[2-[1-[(2S)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenoxy]-3-(trifluoromethyl)benzoic acid
CID 67075068
4-[2-[2-[1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]ethenyl]benzoic acid
CID 67075114
4-[2-[1-[(2S)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenoxy]-3-nitrobenzoic acid
CID 67074569
4-[2-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-3-methoxybenzoic acid
CID 59016693
methyl 4-[2-[1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenoxy]-3-methoxybenzoate
CID 59016720
4-[2-[2-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]ethyl]benzoic acid
CID 59016809
4-[4-cyano-3-[(2S)-2-hydroxy-3-[[2-methyl-1-(4-phenoxyphenyl)propan-2-yl]amino]propoxy]phenyl]benzoic acid
CID 70142176
methyl 4-[2-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenoxy]benzoate
CID 58027450
4-[2-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-quinolin-3-ylpropan-2-yl)amino]propoxy]ethyl]phenoxy]benzoic acid
CID 59016756
4-[2-(2-phenoxyphenyl)ethyl]benzoic acid
CID 22400838

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[(2S)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenoxy]benzoic acid?
The IUPAC name of 4-[2-[2-[(2S)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenoxy]benzoic acid (CID 67075162) is 4-[2-[2-[(2S)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenoxy]benzoic acid.
What is the SMILES notation for 4-[2-[2-[(2S)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenoxy]benzoic acid?
The canonical SMILES for 4-[2-[2-[(2S)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenoxy]benzoic acid is Cc1ccc(CC(C)(C)NC[C@H](O)COCCc2ccccc2Oc2ccc(C(=O)O)cc2)cc1F.
What is the InChIKey of 4-[2-[2-[(2S)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenoxy]benzoic acid?
The InChIKey is WBRJLWOVXHDRLZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H34FNO5/c1-20-8-9-21(16-26(20)30)17-29(2,3)31-18-24(32)19-35-15-14-22-6-4-5-7-27(22)36-25-12-10-23(11-13-25)28(33)34/h4-13,16,24,31-32H,14-15,17-19H2,1-3H3,(H,33,34)/t24-/m0/s1.
What are the key properties of 4-[2-[2-[(2S)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenoxy]benzoic acid?
4-[2-[2-[(2S)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenoxy]benzoic acid has a molecular weight of 495.59 g/mol, XLogP of 5.16, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[(2S)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenoxy]benzoic acid is sourced from PubChem (CID 67075162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).