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

C29H33ClFNO4 — CID 59016829

IUPAC4-[2-[(1R)-1-[(2R)-3-[[1-(3-chloro-2-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid
SMILESCc1cc(-c2ccccc2[C@@H](C)OC[C@H](O)CNC(C)(C)Cc2cccc(Cl)c2F)ccc1C(=O)O
InChIInChI=1S/C29H33ClFNO4/c1-18-14-20(12-13-23(18)28(34)35)25-10-6-5-9-24(25)19(2)36-17-22(33)16-32-29(3,4)15-21-8-7-11-26(30)27(21)31/h5-14,19,22,32-33H,15-17H2,1-4H3,(H,34,35)/t19-,22-/m1/s1
InChIKeyBJDUPPLNHYAJDZ-DENIHFKCSA-N
MW514.04 g/mol
LogP6.20
Rot. Bonds11

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

4-[2-[(1R)-1-[(2R)-3-[[1-(3-chloro-2-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid (PubChem CID 59016829) has the molecular formula C29H33ClFNO4 and a molecular weight of 514.04 g/mol. Its IUPAC name is 4-[2-[(1R)-1-[(2R)-3-[[1-(3-chloro-2-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[2-[(1R)-1-[(2R)-3-[[1-(3-chloro-2-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid
PubChem CID59016829
Molecular FormulaC29H33ClFNO4
Molecular Weight514.04 g/mol
Exact Mass513.21
IUPAC Name4-[2-[(1R)-1-[(2R)-3-[[1-(3-chloro-2-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid
SMILESCc1cc(-c2ccccc2[C@@H](C)OC[C@H](O)CNC(C)(C)Cc2cccc(Cl)c2F)ccc1C(=O)O
InChIInChI=1S/C29H33ClFNO4/c1-18-14-20(12-13-23(18)28(34)35)25-10-6-5-9-24(25)19(2)36-17-22(33)16-32-29(3,4)15-21-8-7-11-26(30)27(21)31/h5-14,19,22,32-33H,15-17H2,1-4H3,(H,34,35)/t19-,22-/m1/s1
InChIKeyBJDUPPLNHYAJDZ-DENIHFKCSA-N
XLogP6.20
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.04
LogP ≤ 56.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Related Compounds

Encaleret
CID 46917559
4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoic acid
CID 24822819
4-((7S)-7-{[(2R)-2-(4-Chlorophenyl)-2-hydroxyethyl]amino}-5,6,7,8-tetrahydro-2-naphthalenyl)-2-fluorobenzoic Acid
CID 24950570
Encaleret sulfate
CID 51049993
4-({(2S,3S)-3-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethoxy]-2-phenylpiperidin-1-yl}methyl)-3-methylbenzoic acid
CID 168272860
4-[4-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenyl]benzoic acid
CID 24895265
4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-3-methylbenzoic acid
CID 10092953
N-(2-(2-Chloro-4-carbomethoxyphenyl)-1-methylethyl)-2-hydroxy-2-(3-trifluoromethylphenyl)ethanamine
CID 20501357
4''-{2-[(R)-2-(3-Chloro-phenyl)-2-hydroxy-ethylamino]-ethyl}-biphenyl-4-carboxylic acid
CID 24822310
3-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]benzoic acid
CID 24822313
4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-methylbenzoic acid
CID 24822472
4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-3-fluorobenzoic acid
CID 24822643

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1R)-1-[(2R)-3-[[1-(3-chloro-2-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid?
The IUPAC name of 4-[2-[(1R)-1-[(2R)-3-[[1-(3-chloro-2-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid (CID 59016829) is 4-[2-[(1R)-1-[(2R)-3-[[1-(3-chloro-2-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[2-[(1R)-1-[(2R)-3-[[1-(3-chloro-2-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid?
The canonical SMILES for 4-[2-[(1R)-1-[(2R)-3-[[1-(3-chloro-2-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid is Cc1cc(-c2ccccc2[C@@H](C)OC[C@H](O)CNC(C)(C)Cc2cccc(Cl)c2F)ccc1C(=O)O.
What is the InChIKey of 4-[2-[(1R)-1-[(2R)-3-[[1-(3-chloro-2-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid?
The InChIKey is BJDUPPLNHYAJDZ-DENIHFKCSA-N. The full InChI is InChI=1S/C29H33ClFNO4/c1-18-14-20(12-13-23(18)28(34)35)25-10-6-5-9-24(25)19(2)36-17-22(33)16-32-29(3,4)15-21-8-7-11-26(30)27(21)31/h5-14,19,22,32-33H,15-17H2,1-4H3,(H,34,35)/t19-,22-/m1/s1.
What are the key properties of 4-[2-[(1R)-1-[(2R)-3-[[1-(3-chloro-2-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid?
4-[2-[(1R)-1-[(2R)-3-[[1-(3-chloro-2-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid has a molecular weight of 514.04 g/mol, XLogP of 6.20, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1R)-1-[(2R)-3-[[1-(3-chloro-2-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid is sourced from PubChem (CID 59016829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).