3-[4-[[1-(4-chlorophenyl)pyrrol-2-yl]methoxy]-2,3-difluorophenyl]propanoic acid

C20H16ClF2NO3 — CID 90406925

IUPAC3-[4-[[1-(4-chlorophenyl)pyrrol-2-yl]methoxy]-2,3-difluorophenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OCc2cccn2-c2ccc(Cl)cc2)c(F)c1F
InChIInChI=1S/C20H16ClF2NO3/c21-14-5-7-15(8-6-14)24-11-1-2-16(24)12-27-17-9-3-13(4-10-18(25)26)19(22)20(17)23/h1-3,5-9,11H,4,10,12H2,(H,25,26)
InChIKeyPJNSSCVSVMGAFQ-UHFFFAOYSA-N
MW391.80 g/mol
LogP5.01
Rot. Bonds7

About 3-[4-[[1-(4-chlorophenyl)pyrrol-2-yl]methoxy]-2,3-difluorophenyl]propanoic acid

3-[4-[[1-(4-chlorophenyl)pyrrol-2-yl]methoxy]-2,3-difluorophenyl]propanoic acid (PubChem CID 90406925) has the molecular formula C20H16ClF2NO3 and a molecular weight of 391.80 g/mol. Its IUPAC name is 3-[4-[[1-(4-chlorophenyl)pyrrol-2-yl]methoxy]-2,3-difluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[1-(4-chlorophenyl)pyrrol-2-yl]methoxy]-2,3-difluorophenyl]propanoic acid
PubChem CID90406925
Molecular FormulaC20H16ClF2NO3
Molecular Weight391.80 g/mol
Exact Mass391.08
IUPAC Name3-[4-[[1-(4-chlorophenyl)pyrrol-2-yl]methoxy]-2,3-difluorophenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OCc2cccn2-c2ccc(Cl)cc2)c(F)c1F
InChIInChI=1S/C20H16ClF2NO3/c21-14-5-7-15(8-6-14)24-11-1-2-16(24)12-27-17-9-3-13(4-10-18(25)26)19(22)20(17)23/h1-3,5-9,11H,4,10,12H2,(H,25,26)
InChIKeyPJNSSCVSVMGAFQ-UHFFFAOYSA-N
XLogP5.01
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.80
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[1-(4-chlorophenyl)pyrrol-2-yl]methoxy]-2,3-difluorophenyl]propanoic acid?
The IUPAC name of 3-[4-[[1-(4-chlorophenyl)pyrrol-2-yl]methoxy]-2,3-difluorophenyl]propanoic acid (CID 90406925) is 3-[4-[[1-(4-chlorophenyl)pyrrol-2-yl]methoxy]-2,3-difluorophenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[1-(4-chlorophenyl)pyrrol-2-yl]methoxy]-2,3-difluorophenyl]propanoic acid?
The canonical SMILES for 3-[4-[[1-(4-chlorophenyl)pyrrol-2-yl]methoxy]-2,3-difluorophenyl]propanoic acid is O=C(O)CCc1ccc(OCc2cccn2-c2ccc(Cl)cc2)c(F)c1F.
What is the InChIKey of 3-[4-[[1-(4-chlorophenyl)pyrrol-2-yl]methoxy]-2,3-difluorophenyl]propanoic acid?
The InChIKey is PJNSSCVSVMGAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF2NO3/c21-14-5-7-15(8-6-14)24-11-1-2-16(24)12-27-17-9-3-13(4-10-18(25)26)19(22)20(17)23/h1-3,5-9,11H,4,10,12H2,(H,25,26).
What are the key properties of 3-[4-[[1-(4-chlorophenyl)pyrrol-2-yl]methoxy]-2,3-difluorophenyl]propanoic acid?
3-[4-[[1-(4-chlorophenyl)pyrrol-2-yl]methoxy]-2,3-difluorophenyl]propanoic acid has a molecular weight of 391.80 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[1-(4-chlorophenyl)pyrrol-2-yl]methoxy]-2,3-difluorophenyl]propanoic acid is sourced from PubChem (CID 90406925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).