2-ethoxy-3-[4-[2-(2-methyl-5-phenylpyrrol-1-yl)ethoxy]phenyl]propanoic acid

C24H27NO4 — CID 10135192

IUPAC2-ethoxy-3-[4-[2-(2-methyl-5-phenylpyrrol-1-yl)ethoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCCn2c(C)ccc2-c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C24H27NO4/c1-3-28-23(24(26)27)17-19-10-12-21(13-11-19)29-16-15-25-18(2)9-14-22(25)20-7-5-4-6-8-20/h4-14,23H,3,15-17H2,1-2H3,(H,26,27)
InChIKeyKLUMLXOXNVMSED-UHFFFAOYSA-N
MW393.48 g/mol
LogP4.57
Rot. Bonds10

About 2-ethoxy-3-[4-[2-(2-methyl-5-phenylpyrrol-1-yl)ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-(2-methyl-5-phenylpyrrol-1-yl)ethoxy]phenyl]propanoic acid (PubChem CID 10135192) has the molecular formula C24H27NO4 and a molecular weight of 393.48 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-(2-methyl-5-phenylpyrrol-1-yl)ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-[4-[2-(2-methyl-5-phenylpyrrol-1-yl)ethoxy]phenyl]propanoic acid
PubChem CID10135192
Molecular FormulaC24H27NO4
Molecular Weight393.48 g/mol
Exact Mass393.19
IUPAC Name2-ethoxy-3-[4-[2-(2-methyl-5-phenylpyrrol-1-yl)ethoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCCn2c(C)ccc2-c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C24H27NO4/c1-3-28-23(24(26)27)17-19-10-12-21(13-11-19)29-16-15-25-18(2)9-14-22(25)20-7-5-4-6-8-20/h4-14,23H,3,15-17H2,1-2H3,(H,26,27)
InChIKeyKLUMLXOXNVMSED-UHFFFAOYSA-N
XLogP4.57
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_C(8)', 'substructure': 'N/A'}

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Related Compounds

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3-{4-[2-(3,6-Dibromo-carbazol-9-yl)-ethoxy]-phenyl}-2-ethoxy-propionic acid
CID 11049998
3-[1-(4-methoxyphenyl)-5-phenyl-1H-pyrrol-2-yl]propanoic acid
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3-[1-(2-Hydroxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 954456
3-[4-(2-beta-Carbolin-9-yl-ethoxy)-phenyl]-2-ethoxy-propionic acid
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(2S)-2-ethoxy-3-[4-(2-pyrido[3,4-b]indol-9-ylethoxy)phenyl]propanoic acid
CID 11784454
3-[4-[[1-(4-Ethylphenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-2,3-difluorophenyl]propanoic acid
CID 86281122
3-[3,5-Difluoro-4-[[1-(4-methylphenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid
CID 86281123
3-[3,5-Difluoro-4-[[1-(2-fluoro-4-methylphenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]phenyl]propanoic acid
CID 86343591
3-[4-[[1-(2,4-Difluorophenyl)-3-(trifluoromethyl)pyrrol-2-yl]methoxy]-3,5-difluorophenyl]propanoic acid
CID 86343594

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-[2-(2-methyl-5-phenylpyrrol-1-yl)ethoxy]phenyl]propanoic acid?
The IUPAC name of 2-ethoxy-3-[4-[2-(2-methyl-5-phenylpyrrol-1-yl)ethoxy]phenyl]propanoic acid (CID 10135192) is 2-ethoxy-3-[4-[2-(2-methyl-5-phenylpyrrol-1-yl)ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-ethoxy-3-[4-[2-(2-methyl-5-phenylpyrrol-1-yl)ethoxy]phenyl]propanoic acid?
The canonical SMILES for 2-ethoxy-3-[4-[2-(2-methyl-5-phenylpyrrol-1-yl)ethoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCCn2c(C)ccc2-c2ccccc2)cc1)C(=O)O.
What is the InChIKey of 2-ethoxy-3-[4-[2-(2-methyl-5-phenylpyrrol-1-yl)ethoxy]phenyl]propanoic acid?
The InChIKey is KLUMLXOXNVMSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO4/c1-3-28-23(24(26)27)17-19-10-12-21(13-11-19)29-16-15-25-18(2)9-14-22(25)20-7-5-4-6-8-20/h4-14,23H,3,15-17H2,1-2H3,(H,26,27).
What are the key properties of 2-ethoxy-3-[4-[2-(2-methyl-5-phenylpyrrol-1-yl)ethoxy]phenyl]propanoic acid?
2-ethoxy-3-[4-[2-(2-methyl-5-phenylpyrrol-1-yl)ethoxy]phenyl]propanoic acid has a molecular weight of 393.48 g/mol, XLogP of 4.57, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-[4-[2-(2-methyl-5-phenylpyrrol-1-yl)ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 10135192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).