3-[4-[2-[2-(3,4-dimethoxy-5-methylphenyl)pyrrol-1-yl]ethoxy]phenyl]-2-ethoxypropanoic acid

C26H31NO6 — CID 142208253

IUPAC3-[4-[2-[2-(3,4-dimethoxy-5-methylphenyl)pyrrol-1-yl]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OCCn2cccc2-c2cc(C)c(OC)c(OC)c2)cc1)C(=O)O
InChIInChI=1S/C26H31NO6/c1-5-32-24(26(28)29)16-19-8-10-21(11-9-19)33-14-13-27-12-6-7-22(27)20-15-18(2)25(31-4)23(17-20)30-3/h6-12,15,17,24H,5,13-14,16H2,1-4H3,(H,28,29)
InChIKeyYJTXZWINGLIGFQ-UHFFFAOYSA-N
MW453.54 g/mol
LogP4.59
Rot. Bonds12

About 3-[4-[2-[2-(3,4-dimethoxy-5-methylphenyl)pyrrol-1-yl]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[2-(3,4-dimethoxy-5-methylphenyl)pyrrol-1-yl]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 142208253) has the molecular formula C26H31NO6 and a molecular weight of 453.54 g/mol. Its IUPAC name is 3-[4-[2-[2-(3,4-dimethoxy-5-methylphenyl)pyrrol-1-yl]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name3-[4-[2-[2-(3,4-dimethoxy-5-methylphenyl)pyrrol-1-yl]ethoxy]phenyl]-2-ethoxypropanoic acid
PubChem CID142208253
Molecular FormulaC26H31NO6
Molecular Weight453.54 g/mol
Exact Mass453.22
IUPAC Name3-[4-[2-[2-(3,4-dimethoxy-5-methylphenyl)pyrrol-1-yl]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OCCn2cccc2-c2cc(C)c(OC)c(OC)c2)cc1)C(=O)O
InChIInChI=1S/C26H31NO6/c1-5-32-24(26(28)29)16-19-8-10-21(11-9-19)33-14-13-27-12-6-7-22(27)20-15-18(2)25(31-4)23(17-20)30-3/h6-12,15,17,24H,5,13-14,16H2,1-4H3,(H,28,29)
InChIKeyYJTXZWINGLIGFQ-UHFFFAOYSA-N
XLogP4.59
TPSA79.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[2-(3,4-dimethoxy-5-methylphenyl)pyrrol-1-yl]ethoxy]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of 3-[4-[2-[2-(3,4-dimethoxy-5-methylphenyl)pyrrol-1-yl]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 142208253) is 3-[4-[2-[2-(3,4-dimethoxy-5-methylphenyl)pyrrol-1-yl]ethoxy]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for 3-[4-[2-[2-(3,4-dimethoxy-5-methylphenyl)pyrrol-1-yl]ethoxy]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for 3-[4-[2-[2-(3,4-dimethoxy-5-methylphenyl)pyrrol-1-yl]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCn2cccc2-c2cc(C)c(OC)c(OC)c2)cc1)C(=O)O.
What is the InChIKey of 3-[4-[2-[2-(3,4-dimethoxy-5-methylphenyl)pyrrol-1-yl]ethoxy]phenyl]-2-ethoxypropanoic acid?
The InChIKey is YJTXZWINGLIGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO6/c1-5-32-24(26(28)29)16-19-8-10-21(11-9-19)33-14-13-27-12-6-7-22(27)20-15-18(2)25(31-4)23(17-20)30-3/h6-12,15,17,24H,5,13-14,16H2,1-4H3,(H,28,29).
What are the key properties of 3-[4-[2-[2-(3,4-dimethoxy-5-methylphenyl)pyrrol-1-yl]ethoxy]phenyl]-2-ethoxypropanoic acid?
3-[4-[2-[2-(3,4-dimethoxy-5-methylphenyl)pyrrol-1-yl]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 453.54 g/mol, XLogP of 4.59, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[2-(3,4-dimethoxy-5-methylphenyl)pyrrol-1-yl]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 142208253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).