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

C30H36FNO5 — CID 59016693

IUPAC4-[2-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1-c1ccccc1[C@@H](C)OC[C@H](O)CNC(C)(C)Cc1ccc(C)c(F)c1
InChIInChI=1S/C30H36FNO5/c1-19-10-11-21(14-27(19)31)16-30(3,4)32-17-23(33)18-37-20(2)24-8-6-7-9-25(24)26-13-12-22(29(34)35)15-28(26)36-5/h6-15,20,23,32-33H,16-18H2,1-5H3,(H,34,35)/t20-,23-/m1/s1
InChIKeyNNKHPLXTHCTAKA-NFBKMPQASA-N
MW509.62 g/mol
LogP5.56
Rot. Bonds12

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

4-[2-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-3-methoxybenzoic acid (PubChem CID 59016693) has the molecular formula C30H36FNO5 and a molecular weight of 509.62 g/mol. Its IUPAC name is 4-[2-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[2-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-3-methoxybenzoic acid
PubChem CID59016693
Molecular FormulaC30H36FNO5
Molecular Weight509.62 g/mol
Exact Mass509.26
IUPAC Name4-[2-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1-c1ccccc1[C@@H](C)OC[C@H](O)CNC(C)(C)Cc1ccc(C)c(F)c1
InChIInChI=1S/C30H36FNO5/c1-19-10-11-21(14-27(19)31)16-30(3,4)32-17-23(33)18-37-20(2)24-8-6-7-9-25(24)26-13-12-22(29(34)35)15-28(26)36-5/h6-15,20,23,32-33H,16-18H2,1-5H3,(H,34,35)/t20-,23-/m1/s1
InChIKeyNNKHPLXTHCTAKA-NFBKMPQASA-N
XLogP5.56
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.62
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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-[1-[(2S)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenoxy]-3-(trifluoromethyl)benzoic acid
CID 67075068
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-[2-[1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]ethenyl]benzoic acid
CID 67075114
2-chloro-6-[2-[1-[(2S)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]pyridine-3-carboxylic acid
CID 87259364
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-[1-[(2R)-3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methoxybenzoic acid
CID 67074838
4-[2-[1-[(2S)-3-[[1-(4-ethyl-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid
CID 67074866
4-[2-[1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]-3,5-dimethylbenzoic acid
CID 67074830
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-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-ethylbenzoic acid
CID 67074698
5-[2-[1-[(2S)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]-2-methylbenzoic acid
CID 67074618

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-3-methoxybenzoic acid?
The IUPAC name of 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) is 4-[2-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[2-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-3-methoxybenzoic acid?
The canonical SMILES for 4-[2-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1-c1ccccc1[C@@H](C)OC[C@H](O)CNC(C)(C)Cc1ccc(C)c(F)c1.
What is the InChIKey of 4-[2-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-3-methoxybenzoic acid?
The InChIKey is NNKHPLXTHCTAKA-NFBKMPQASA-N. The full InChI is InChI=1S/C30H36FNO5/c1-19-10-11-21(14-27(19)31)16-30(3,4)32-17-23(33)18-37-20(2)24-8-6-7-9-25(24)26-13-12-22(29(34)35)15-28(26)36-5/h6-15,20,23,32-33H,16-18H2,1-5H3,(H,34,35)/t20-,23-/m1/s1.
What are the key properties of 4-[2-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-3-methoxybenzoic acid?
4-[2-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-3-methoxybenzoic acid has a molecular weight of 509.62 g/mol, XLogP of 5.56, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-3-methoxybenzoic acid is sourced from PubChem (CID 59016693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).