4-[2-[1-[(2S)-3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-ethylbenzoic acid

C30H35ClFNO4 — CID 67074698

IUPAC4-[2-[1-[(2S)-3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-ethylbenzoic acid
SMILESCCc1cc(-c2ccccc2C(C)OC[C@@H](O)CNC(C)(C)Cc2ccc(Cl)c(F)c2)ccc1C(=O)O
InChIInChI=1S/C30H35ClFNO4/c1-5-21-15-22(11-12-26(21)29(35)36)25-9-7-6-8-24(25)19(2)37-18-23(34)17-33-30(3,4)16-20-10-13-27(31)28(32)14-20/h6-15,19,23,33-34H,5,16-18H2,1-4H3,(H,35,36)/t19?,23-/m0/s1
InChIKeyMIWIRJPCJYRWNH-BVHINDKJSA-N
MW528.06 g/mol
LogP6.46
Rot. Bonds12

About 4-[2-[1-[(2S)-3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-ethylbenzoic acid

4-[2-[1-[(2S)-3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-ethylbenzoic acid (PubChem CID 67074698) has the molecular formula C30H35ClFNO4 and a molecular weight of 528.06 g/mol. Its IUPAC name is 4-[2-[1-[(2S)-3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-ethylbenzoic acid.

Molecular Properties

Compound Name4-[2-[1-[(2S)-3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-ethylbenzoic acid
PubChem CID67074698
Molecular FormulaC30H35ClFNO4
Molecular Weight528.06 g/mol
Exact Mass527.22
IUPAC Name4-[2-[1-[(2S)-3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-ethylbenzoic acid
SMILESCCc1cc(-c2ccccc2C(C)OC[C@@H](O)CNC(C)(C)Cc2ccc(Cl)c(F)c2)ccc1C(=O)O
InChIInChI=1S/C30H35ClFNO4/c1-5-21-15-22(11-12-26(21)29(35)36)25-9-7-6-8-24(25)19(2)37-18-23(34)17-33-30(3,4)16-20-10-13-27(31)28(32)14-20/h6-15,19,23,33-34H,5,16-18H2,1-4H3,(H,35,36)/t19?,23-/m0/s1
InChIKeyMIWIRJPCJYRWNH-BVHINDKJSA-N
XLogP6.46
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.06
LogP ≤ 56.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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-[[3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]-cyclopropylmethyl]phenyl]-2-methylbenzoic acid
CID 11410121
4-[2-[1-[(2R)-3-[[1-(3-chlorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid
CID 67075122
4-[2-[(1R)-1-[(2R)-3-[[1-(3-chloro-5-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid
CID 59016821
4-[2-[1-[(2R)-3-[[1-(3-chloro-5-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid
CID 67074541
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-[(2R)-3-[[1-(3-chloro-4-methylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylphenyl] hydrogen carbonate
CID 69026873
2-hydroxy-4-[2-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]benzoic acid
CID 59016705
5-[2-[1-[(2S)-2-hydroxy-3-[(2-methyl-1-naphthalen-2-ylpropan-2-yl)amino]propoxy]ethyl]phenyl]-2-methylbenzoic acid
CID 67074618
ethyl 4-[2-[1-[2-hydroxy-3-[[2-methyl-1-(3-methyl-4-methylsulfanylphenyl)propan-2-yl]amino]propoxy]ethyl]phenyl]-2-methylbenzoate
CID 77308863
ethyl 4-[2-[(1R)-1-[(2R)-2-hydroxy-3-[[2-methyl-1-(3-methyl-4-methylsulfanylphenyl)propan-2-yl]amino]propoxy]ethyl]phenyl]-2-methylbenzoate
CID 67531634

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-[(2S)-3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-ethylbenzoic acid?
The IUPAC name of 4-[2-[1-[(2S)-3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-ethylbenzoic acid (CID 67074698) is 4-[2-[1-[(2S)-3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-ethylbenzoic acid.
What is the SMILES notation for 4-[2-[1-[(2S)-3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-ethylbenzoic acid?
The canonical SMILES for 4-[2-[1-[(2S)-3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-ethylbenzoic acid is CCc1cc(-c2ccccc2C(C)OC[C@@H](O)CNC(C)(C)Cc2ccc(Cl)c(F)c2)ccc1C(=O)O.
What is the InChIKey of 4-[2-[1-[(2S)-3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-ethylbenzoic acid?
The InChIKey is MIWIRJPCJYRWNH-BVHINDKJSA-N. The full InChI is InChI=1S/C30H35ClFNO4/c1-5-21-15-22(11-12-26(21)29(35)36)25-9-7-6-8-24(25)19(2)37-18-23(34)17-33-30(3,4)16-20-10-13-27(31)28(32)14-20/h6-15,19,23,33-34H,5,16-18H2,1-4H3,(H,35,36)/t19?,23-/m0/s1.
What are the key properties of 4-[2-[1-[(2S)-3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-ethylbenzoic acid?
4-[2-[1-[(2S)-3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-ethylbenzoic acid has a molecular weight of 528.06 g/mol, XLogP of 6.46, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-[(2S)-3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-ethylbenzoic acid is sourced from PubChem (CID 67074698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).