2-ethoxy-3-[4-[2-(2-formylpyrrol-1-yl)ethoxy]phenyl]propanoate

C18H20NO5- — CID 22168739

IUPAC2-ethoxy-3-[4-[2-(2-formylpyrrol-1-yl)ethoxy]phenyl]propanoate
SMILESCCOC(Cc1ccc(OCCn2cccc2C=O)cc1)C(=O)[O-]
InChIInChI=1S/C18H21NO5/c1-2-23-17(18(21)22)12-14-5-7-16(8-6-14)24-11-10-19-9-3-4-15(19)13-20/h3-9,13,17H,2,10-12H2,1H3,(H,21,22)/p-1
InChIKeyQPWMIWSKNIKXSC-UHFFFAOYSA-M
MW330.36 g/mol
LogP1.08
Rot. Bonds10

About 2-ethoxy-3-[4-[2-(2-formylpyrrol-1-yl)ethoxy]phenyl]propanoate

2-ethoxy-3-[4-[2-(2-formylpyrrol-1-yl)ethoxy]phenyl]propanoate (PubChem CID 22168739) has the molecular formula C18H20NO5- and a molecular weight of 330.36 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-(2-formylpyrrol-1-yl)ethoxy]phenyl]propanoate.

Molecular Properties

Compound Name2-ethoxy-3-[4-[2-(2-formylpyrrol-1-yl)ethoxy]phenyl]propanoate
PubChem CID22168739
Molecular FormulaC18H20NO5-
Molecular Weight330.36 g/mol
Exact Mass330.13
IUPAC Name2-ethoxy-3-[4-[2-(2-formylpyrrol-1-yl)ethoxy]phenyl]propanoate
SMILESCCOC(Cc1ccc(OCCn2cccc2C=O)cc1)C(=O)[O-]
InChIInChI=1S/C18H21NO5/c1-2-23-17(18(21)22)12-14-5-7-16(8-6-14)24-11-10-19-9-3-4-15(19)13-20/h3-9,13,17H,2,10-12H2,1H3,(H,21,22)/p-1
InChIKeyQPWMIWSKNIKXSC-UHFFFAOYSA-M
XLogP1.08
TPSA80.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-ethoxy-3-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoate
CID 59905798
(2S)-2-ethoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoate
CID 58822722
3-[4-[2-[2-(3,4-dimethoxy-5-methylphenyl)pyrrol-1-yl]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 142208253
ethyl 2-ethoxy-3-[4-(2-pyrrol-1-ylethoxy)phenyl]propanoate
CID 160733152
3-[4-[2-(2,4-dimethyl-6-oxopyrimidin-1-yl)ethoxy]phenyl]-2-ethoxypropanoate
CID 22137704
3-[4-[2-(4-benzylphenoxy)ethoxy]phenyl]-2-ethoxypropanoic acid
CID 141125255
2-ethoxy-3-[4-(2-phenylethoxy)phenyl]propanoic acid
CID 72556449
magnesium bis(2-ethoxy-3-[4-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoate)
CID 142716754
(2S)-2-ethoxy-3-[4-[2-(2-ethyl-5-phenylpyrrol-1-yl)ethoxy]phenyl]propanoic acid
CID 58632295
(2S)-3-[4-(3-carbazol-9-ylpropoxy)phenyl]-2-ethoxypropanoic acid
CID 70120871
2-ethoxy-3-[4-(2-phenylmethoxyethoxy)phenyl]propanoic acid
CID 69176081
2-ethoxy-4-(4-propylphenoxy)butanoic acid
CID 63075186

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-[2-(2-formylpyrrol-1-yl)ethoxy]phenyl]propanoate?
The IUPAC name of 2-ethoxy-3-[4-[2-(2-formylpyrrol-1-yl)ethoxy]phenyl]propanoate (CID 22168739) is 2-ethoxy-3-[4-[2-(2-formylpyrrol-1-yl)ethoxy]phenyl]propanoate.
What is the SMILES notation for 2-ethoxy-3-[4-[2-(2-formylpyrrol-1-yl)ethoxy]phenyl]propanoate?
The canonical SMILES for 2-ethoxy-3-[4-[2-(2-formylpyrrol-1-yl)ethoxy]phenyl]propanoate is CCOC(Cc1ccc(OCCn2cccc2C=O)cc1)C(=O)[O-].
What is the InChIKey of 2-ethoxy-3-[4-[2-(2-formylpyrrol-1-yl)ethoxy]phenyl]propanoate?
The InChIKey is QPWMIWSKNIKXSC-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H21NO5/c1-2-23-17(18(21)22)12-14-5-7-16(8-6-14)24-11-10-19-9-3-4-15(19)13-20/h3-9,13,17H,2,10-12H2,1H3,(H,21,22)/p-1.
What are the key properties of 2-ethoxy-3-[4-[2-(2-formylpyrrol-1-yl)ethoxy]phenyl]propanoate?
2-ethoxy-3-[4-[2-(2-formylpyrrol-1-yl)ethoxy]phenyl]propanoate has a molecular weight of 330.36 g/mol, XLogP of 1.08, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-[4-[2-(2-formylpyrrol-1-yl)ethoxy]phenyl]propanoate is sourced from PubChem (CID 22168739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).