2-chloro-4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]benzoic acid

C30H33ClFNO4 — CID 46932188

IUPAC2-chloro-4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]benzoic acid
SMILESCc1ccc(C[C@@H]2CCCN2C[C@@H](O)CO[C@H](C)c2ccccc2-c2ccc(C(=O)O)c(Cl)c2)cc1F
InChIInChI=1S/C30H33ClFNO4/c1-19-9-10-21(15-29(19)32)14-23-6-5-13-33(23)17-24(34)18-37-20(2)25-7-3-4-8-26(25)22-11-12-27(30(35)36)28(31)16-22/h3-4,7-12,15-16,20,23-24,34H,5-6,13-14,17-18H2,1-2H3,(H,35,36)/t20-,23+,24-/m1/s1
InChIKeyKFTDNQLIKSLIAP-FGCOXFRFSA-N
MW526.05 g/mol
LogP6.30
Rot. Bonds10

About 2-chloro-4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]benzoic acid

2-chloro-4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]benzoic acid (PubChem CID 46932188) has the molecular formula C30H33ClFNO4 and a molecular weight of 526.05 g/mol. Its IUPAC name is 2-chloro-4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]benzoic acid
PubChem CID46932188
Molecular FormulaC30H33ClFNO4
Molecular Weight526.05 g/mol
Exact Mass525.21
IUPAC Name2-chloro-4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]benzoic acid
SMILESCc1ccc(C[C@@H]2CCCN2C[C@@H](O)CO[C@H](C)c2ccccc2-c2ccc(C(=O)O)c(Cl)c2)cc1F
InChIInChI=1S/C30H33ClFNO4/c1-19-9-10-21(15-29(19)32)14-23-6-5-13-33(23)17-24(34)18-37-20(2)25-7-3-4-8-26(25)22-11-12-27(30(35)36)28(31)16-22/h3-4,7-12,15-16,20,23-24,34H,5-6,13-14,17-18H2,1-2H3,(H,35,36)/t20-,23+,24-/m1/s1
InChIKeyKFTDNQLIKSLIAP-FGCOXFRFSA-N
XLogP6.30
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.05
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-chloro-4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]benzoic acid with MolForge

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Related Compounds

Encaleret
CID 46917559
4-({(2S,3S)-3-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethoxy]-2-phenylpiperidin-1-yl}methyl)-3-methylbenzoic acid
CID 168272860
4-[2-[(1R)-1-[(2R)-3-[[1-(4-chloro-3-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]benzoic acid
CID 53325543
4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-4-fluorophenyl]-3-chlorobenzoic acid
CID 90317196
4-[[(2S,3S)-3-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethoxy]-2-(2-fluorophenyl)piperidin-1-yl]methyl]-3-methylbenzoic acid
CID 168277706
4-[[(2S,3S)-3-[1-(3,5-dichlorophenyl)-2-hydroxypropoxy]-2-phenylpiperidin-1-yl]methyl]-3-methylbenzoic acid
CID 168279296
4-[[(2S,3S)-3-[(1S)-1-(3-chlorophenyl)-2-hydroxyethoxy]-2-phenylpiperidin-1-yl]methyl]-3-methylbenzoic acid
CID 168296397
4-[2-[(1R)-1-[(2R)-3-[[1-(3-chloro-4-fluorophenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid
CID 127044500
4-[[(2S,3S)-3-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethoxy]-6-methyl-2-phenylpiperidin-1-yl]methyl]-3-methylbenzoic acid
CID 168281211
4-[[(2S,3S)-3-[1-(3,5-dichlorophenyl)-2-hydroxyethoxy]-2-phenylpyrrolidin-1-yl]methyl]-3-methylbenzoic acid
CID 168285570
4-[[(2S,3S)-3-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethoxy]-2-(4-fluorophenyl)piperidin-1-yl]methyl]-3-methylbenzoic acid
CID 168286803
4-[[(2S,3S)-3-[(1S)-1-(3,5-dichlorophenyl)-2-hydroxyethoxy]-2-(3-fluorophenyl)piperidin-1-yl]methyl]-3-methylbenzoic acid
CID 168290528

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]benzoic acid?
The IUPAC name of 2-chloro-4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]benzoic acid (CID 46932188) is 2-chloro-4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]benzoic acid.
What is the SMILES notation for 2-chloro-4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]benzoic acid?
The canonical SMILES for 2-chloro-4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]benzoic acid is Cc1ccc(C[C@@H]2CCCN2C[C@@H](O)CO[C@H](C)c2ccccc2-c2ccc(C(=O)O)c(Cl)c2)cc1F.
What is the InChIKey of 2-chloro-4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]benzoic acid?
The InChIKey is KFTDNQLIKSLIAP-FGCOXFRFSA-N. The full InChI is InChI=1S/C30H33ClFNO4/c1-19-9-10-21(15-29(19)32)14-23-6-5-13-33(23)17-24(34)18-37-20(2)25-7-3-4-8-26(25)22-11-12-27(30(35)36)28(31)16-22/h3-4,7-12,15-16,20,23-24,34H,5-6,13-14,17-18H2,1-2H3,(H,35,36)/t20-,23+,24-/m1/s1.
What are the key properties of 2-chloro-4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]benzoic acid?
2-chloro-4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]benzoic acid has a molecular weight of 526.05 g/mol, XLogP of 6.30, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]benzoic acid is sourced from PubChem (CID 46932188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).