3-(4-chloro-3-fluorophenyl)-3-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl-propylamino]propanoic acid

C26H30ClFN2O5 — CID 123173247

IUPAC3-(4-chloro-3-fluorophenyl)-3-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl-propylamino]propanoic acid
SMILESCCCN(Cc1ccc(OCCn2c(O)ccc2O)c(C)c1)C(CC(=O)O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C26H30ClFN2O5/c1-3-10-29(22(15-26(33)34)19-5-6-20(27)21(28)14-19)16-18-4-7-23(17(2)13-18)35-12-11-30-24(31)8-9-25(30)32/h4-9,13-14,22,31-32H,3,10-12,15-16H2,1-2H3,(H,33,34)
InChIKeyBQJGFAJIXAOJLU-UHFFFAOYSA-N
MW504.99 g/mol
LogP5.51
Rot. Bonds12

About 3-(4-chloro-3-fluorophenyl)-3-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl-propylamino]propanoic acid

3-(4-chloro-3-fluorophenyl)-3-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl-propylamino]propanoic acid (PubChem CID 123173247) has the molecular formula C26H30ClFN2O5 and a molecular weight of 504.99 g/mol. Its IUPAC name is 3-(4-chloro-3-fluorophenyl)-3-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl-propylamino]propanoic acid.

Molecular Properties

Compound Name3-(4-chloro-3-fluorophenyl)-3-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl-propylamino]propanoic acid
PubChem CID123173247
Molecular FormulaC26H30ClFN2O5
Molecular Weight504.99 g/mol
Exact Mass504.18
IUPAC Name3-(4-chloro-3-fluorophenyl)-3-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl-propylamino]propanoic acid
SMILESCCCN(Cc1ccc(OCCn2c(O)ccc2O)c(C)c1)C(CC(=O)O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C26H30ClFN2O5/c1-3-10-29(22(15-26(33)34)19-5-6-20(27)21(28)14-19)16-18-4-7-23(17(2)13-18)35-12-11-30-24(31)8-9-25(30)32/h4-9,13-14,22,31-32H,3,10-12,15-16H2,1-2H3,(H,33,34)
InChIKeyBQJGFAJIXAOJLU-UHFFFAOYSA-N
XLogP5.51
TPSA95.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.99
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-fluorophenyl)-3-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl-propylamino]propanoic acid?
The IUPAC name of 3-(4-chloro-3-fluorophenyl)-3-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl-propylamino]propanoic acid (CID 123173247) is 3-(4-chloro-3-fluorophenyl)-3-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl-propylamino]propanoic acid.
What is the SMILES notation for 3-(4-chloro-3-fluorophenyl)-3-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl-propylamino]propanoic acid?
The canonical SMILES for 3-(4-chloro-3-fluorophenyl)-3-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl-propylamino]propanoic acid is CCCN(Cc1ccc(OCCn2c(O)ccc2O)c(C)c1)C(CC(=O)O)c1ccc(Cl)c(F)c1.
What is the InChIKey of 3-(4-chloro-3-fluorophenyl)-3-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl-propylamino]propanoic acid?
The InChIKey is BQJGFAJIXAOJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClFN2O5/c1-3-10-29(22(15-26(33)34)19-5-6-20(27)21(28)14-19)16-18-4-7-23(17(2)13-18)35-12-11-30-24(31)8-9-25(30)32/h4-9,13-14,22,31-32H,3,10-12,15-16H2,1-2H3,(H,33,34).
What are the key properties of 3-(4-chloro-3-fluorophenyl)-3-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl-propylamino]propanoic acid?
3-(4-chloro-3-fluorophenyl)-3-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl-propylamino]propanoic acid has a molecular weight of 504.99 g/mol, XLogP of 5.51, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-fluorophenyl)-3-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methylphenyl]methyl-propylamino]propanoic acid is sourced from PubChem (CID 123173247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).