4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid

C30H33ClFNO4 — CID 46932754

IUPAC4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid
SMILESCc1cc(-c2ccccc2[C@@H](C)OC[C@H](O)CN2CCC[C@H]2Cc2ccc(Cl)c(F)c2)ccc1C(=O)O
InChIInChI=1S/C30H33ClFNO4/c1-19-14-22(10-11-25(19)30(35)36)27-8-4-3-7-26(27)20(2)37-18-24(34)17-33-13-5-6-23(33)15-21-9-12-28(31)29(32)16-21/h3-4,7-12,14,16,20,23-24,34H,5-6,13,15,17-18H2,1-2H3,(H,35,36)/t20-,23+,24-/m1/s1
InChIKeyBEOATUSNOVVWPJ-FGCOXFRFSA-N
MW526.05 g/mol
LogP6.30
Rot. Bonds10

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

4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid (PubChem CID 46932754) has the molecular formula C30H33ClFNO4 and a molecular weight of 526.05 g/mol. Its IUPAC name is 4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid
PubChem CID46932754
Molecular FormulaC30H33ClFNO4
Molecular Weight526.05 g/mol
Exact Mass525.21
IUPAC Name4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid
SMILESCc1cc(-c2ccccc2[C@@H](C)OC[C@H](O)CN2CCC[C@H]2Cc2ccc(Cl)c(F)c2)ccc1C(=O)O
InChIInChI=1S/C30H33ClFNO4/c1-19-14-22(10-11-25(19)30(35)36)27-8-4-3-7-26(27)20(2)37-18-24(34)17-33-13-5-6-23(33)15-21-9-12-28(31)29(32)16-21/h3-4,7-12,14,16,20,23-24,34H,5-6,13,15,17-18H2,1-2H3,(H,35,36)/t20-,23+,24-/m1/s1
InChIKeyBEOATUSNOVVWPJ-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 4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid?
The IUPAC name of 4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid (CID 46932754) is 4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid?
The canonical SMILES for 4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid is Cc1cc(-c2ccccc2[C@@H](C)OC[C@H](O)CN2CCC[C@H]2Cc2ccc(Cl)c(F)c2)ccc1C(=O)O.
What is the InChIKey of 4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid?
The InChIKey is BEOATUSNOVVWPJ-FGCOXFRFSA-N. The full InChI is InChI=1S/C30H33ClFNO4/c1-19-14-22(10-11-25(19)30(35)36)27-8-4-3-7-26(27)20(2)37-18-24(34)17-33-13-5-6-23(33)15-21-9-12-28(31)29(32)16-21/h3-4,7-12,14,16,20,23-24,34H,5-6,13,15,17-18H2,1-2H3,(H,35,36)/t20-,23+,24-/m1/s1.
What are the key properties of 4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid?
4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic 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 4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid is sourced from PubChem (CID 46932754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).