3-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 46932467

IUPAC3-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)cc2Cl)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)27-12-11-22(30(35)36)16-28(27)31/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
InChIKeyBRYYPUDZTXWVHQ-FGCOXFRFSA-N
MW526.05 g/mol
LogP6.30
Rot. Bonds10

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

3-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 46932467) has the molecular formula C30H33ClFNO4 and a molecular weight of 526.05 g/mol. Its IUPAC name is 3-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 Name3-chloro-4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]benzoic acid
PubChem CID46932467
Molecular FormulaC30H33ClFNO4
Molecular Weight526.05 g/mol
Exact Mass525.21
IUPAC Name3-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)cc2Cl)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)27-12-11-22(30(35)36)16-28(27)31/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
InChIKeyBRYYPUDZTXWVHQ-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 3-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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Frequently Asked Questions

What is the IUPAC name of 3-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 3-chloro-4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]benzoic acid (CID 46932467) is 3-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 3-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 3-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)cc2Cl)cc1F.
What is the InChIKey of 3-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 BRYYPUDZTXWVHQ-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)27-12-11-22(30(35)36)16-28(27)31/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 3-chloro-4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]benzoic acid?
3-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 3-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 46932467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).