3-[butyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid

C26H29Cl2FN2O5 — CID 123145798

IUPAC3-[butyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid
SMILESCCCCN(Cc1ccc(OCCn2c(O)ccc2O)c(F)c1)C(CC(=O)O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C26H29Cl2FN2O5/c1-2-3-10-30(22(15-26(34)35)18-5-6-19(27)20(28)14-18)16-17-4-7-23(21(29)13-17)36-12-11-31-24(32)8-9-25(31)33/h4-9,13-14,22,32-33H,2-3,10-12,15-16H2,1H3,(H,34,35)
InChIKeyYUQCDUVJXRBULO-UHFFFAOYSA-N
MW539.43 g/mol
LogP6.24
Rot. Bonds13

About 3-[butyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid

3-[butyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid (PubChem CID 123145798) has the molecular formula C26H29Cl2FN2O5 and a molecular weight of 539.43 g/mol. Its IUPAC name is 3-[butyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid.

Molecular Properties

Compound Name3-[butyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid
PubChem CID123145798
Molecular FormulaC26H29Cl2FN2O5
Molecular Weight539.43 g/mol
Exact Mass538.14
IUPAC Name3-[butyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid
SMILESCCCCN(Cc1ccc(OCCn2c(O)ccc2O)c(F)c1)C(CC(=O)O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C26H29Cl2FN2O5/c1-2-3-10-30(22(15-26(34)35)18-5-6-19(27)20(28)14-18)16-17-4-7-23(21(29)13-17)36-12-11-31-24(32)8-9-25(31)33/h4-9,13-14,22,32-33H,2-3,10-12,15-16H2,1H3,(H,34,35)
InChIKeyYUQCDUVJXRBULO-UHFFFAOYSA-N
XLogP6.24
TPSA95.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.43
LogP ≤ 56.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[butyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid?
The IUPAC name of 3-[butyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid (CID 123145798) is 3-[butyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid.
What is the SMILES notation for 3-[butyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid?
The canonical SMILES for 3-[butyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid is CCCCN(Cc1ccc(OCCn2c(O)ccc2O)c(F)c1)C(CC(=O)O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-[butyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid?
The InChIKey is YUQCDUVJXRBULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29Cl2FN2O5/c1-2-3-10-30(22(15-26(34)35)18-5-6-19(27)20(28)14-18)16-17-4-7-23(21(29)13-17)36-12-11-31-24(32)8-9-25(31)33/h4-9,13-14,22,32-33H,2-3,10-12,15-16H2,1H3,(H,34,35).
What are the key properties of 3-[butyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid?
3-[butyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid has a molecular weight of 539.43 g/mol, XLogP of 6.24, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]-3-(3,4-dichlorophenyl)propanoic acid is sourced from PubChem (CID 123145798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).