ethyl 2-ethoxy-3-[4-[2-(5-methyl-2-phenyl-3-phenylmethoxypyrrol-1-yl)ethoxy]phenyl]propanoate

C33H37NO5 — CID 22168698

IUPACethyl 2-ethoxy-3-[4-[2-(5-methyl-2-phenyl-3-phenylmethoxypyrrol-1-yl)ethoxy]phenyl]propanoate
SMILESCCOC(=O)C(Cc1ccc(OCCn2c(C)cc(OCc3ccccc3)c2-c2ccccc2)cc1)OCC
InChIInChI=1S/C33H37NO5/c1-4-36-31(33(35)37-5-2)23-26-16-18-29(19-17-26)38-21-20-34-25(3)22-30(32(34)28-14-10-7-11-15-28)39-24-27-12-8-6-9-13-27/h6-19,22,31H,4-5,20-21,23-24H2,1-3H3
InChIKeyBPNLPQWLJLWWMG-UHFFFAOYSA-N
MW527.66 g/mol
LogP6.63
Rot. Bonds14

About ethyl 2-ethoxy-3-[4-[2-(5-methyl-2-phenyl-3-phenylmethoxypyrrol-1-yl)ethoxy]phenyl]propanoate

ethyl 2-ethoxy-3-[4-[2-(5-methyl-2-phenyl-3-phenylmethoxypyrrol-1-yl)ethoxy]phenyl]propanoate (PubChem CID 22168698) has the molecular formula C33H37NO5 and a molecular weight of 527.66 g/mol. Its IUPAC name is ethyl 2-ethoxy-3-[4-[2-(5-methyl-2-phenyl-3-phenylmethoxypyrrol-1-yl)ethoxy]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-ethoxy-3-[4-[2-(5-methyl-2-phenyl-3-phenylmethoxypyrrol-1-yl)ethoxy]phenyl]propanoate
PubChem CID22168698
Molecular FormulaC33H37NO5
Molecular Weight527.66 g/mol
Exact Mass527.27
IUPAC Nameethyl 2-ethoxy-3-[4-[2-(5-methyl-2-phenyl-3-phenylmethoxypyrrol-1-yl)ethoxy]phenyl]propanoate
SMILESCCOC(=O)C(Cc1ccc(OCCn2c(C)cc(OCc3ccccc3)c2-c2ccccc2)cc1)OCC
InChIInChI=1S/C33H37NO5/c1-4-36-31(33(35)37-5-2)23-26-16-18-29(19-17-26)38-21-20-34-25(3)22-30(32(34)28-14-10-7-11-15-28)39-24-27-12-8-6-9-13-27/h6-19,22,31H,4-5,20-21,23-24H2,1-3H3
InChIKeyBPNLPQWLJLWWMG-UHFFFAOYSA-N
XLogP6.63
TPSA58.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.66
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (2R)-2-ethoxy-3-(4-hydroxyphenyl)propanoate;ethyl (2R)-2-ethoxy-3-(4-phenylmethoxyphenyl)propanoate
CID 159032947
ethyl 2-ethoxy-3-[4-[2-[3-phenyl-2,5-di(propan-2-yl)pyrrol-1-yl]ethoxy]phenyl]propanoate
CID 10228297
ethyl 2-ethoxy-3-[4-[2-[2-(4-hydroxyphenyl)-5-methylpyrrol-1-yl]ethoxy]phenyl]propanoate
CID 22168762
methyl 2-ethoxy-3-[4-[2-(2-methyl-5-phenylpyrrol-1-yl)ethoxy]phenyl]propanoate
CID 22168738
[2-ethoxy-3-[4-[2-(2-methyl-5-phenylpyrrol-1-yl)ethoxy]phenyl]propanoyl]oxyazanium
CID 163795770
ethyl 2-ethoxy-3-[4-[2-(6-oxo-4-phenyl-2-propylpyrimidin-1-yl)ethoxy]phenyl]propanoate
CID 22137694
ethyl 2-ethoxy-3-[4-(2-pyrrol-1-ylethoxy)phenyl]propanoate
CID 160733152
ethyl (2S)-2-ethoxy-3-[4-(2-pyrido[3,4-b]indol-9-ylethoxy)phenyl]propanoate
CID 11729721
ethyl (2S)-2-ethoxy-3-[4-[2-(4-hydroxyphenyl)ethoxy]phenyl]propanoate
CID 71012940
(2S)-2-ethoxy-3-[4-[2-(2-ethyl-5-phenylpyrrol-1-yl)ethoxy]phenyl]propanoic acid
CID 58632295
ethyl 2-ethoxy-3-[4-[(4-pyrimidin-2-ylphenyl)methoxy]phenyl]propanoate
CID 142687427
ethyl (2S)-2-ethoxy-3-[4-[2-[2-(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]ethoxy]phenyl]propanoate
CID 10183497

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethoxy-3-[4-[2-(5-methyl-2-phenyl-3-phenylmethoxypyrrol-1-yl)ethoxy]phenyl]propanoate?
The IUPAC name of ethyl 2-ethoxy-3-[4-[2-(5-methyl-2-phenyl-3-phenylmethoxypyrrol-1-yl)ethoxy]phenyl]propanoate (CID 22168698) is ethyl 2-ethoxy-3-[4-[2-(5-methyl-2-phenyl-3-phenylmethoxypyrrol-1-yl)ethoxy]phenyl]propanoate.
What is the SMILES notation for ethyl 2-ethoxy-3-[4-[2-(5-methyl-2-phenyl-3-phenylmethoxypyrrol-1-yl)ethoxy]phenyl]propanoate?
The canonical SMILES for ethyl 2-ethoxy-3-[4-[2-(5-methyl-2-phenyl-3-phenylmethoxypyrrol-1-yl)ethoxy]phenyl]propanoate is CCOC(=O)C(Cc1ccc(OCCn2c(C)cc(OCc3ccccc3)c2-c2ccccc2)cc1)OCC.
What is the InChIKey of ethyl 2-ethoxy-3-[4-[2-(5-methyl-2-phenyl-3-phenylmethoxypyrrol-1-yl)ethoxy]phenyl]propanoate?
The InChIKey is BPNLPQWLJLWWMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37NO5/c1-4-36-31(33(35)37-5-2)23-26-16-18-29(19-17-26)38-21-20-34-25(3)22-30(32(34)28-14-10-7-11-15-28)39-24-27-12-8-6-9-13-27/h6-19,22,31H,4-5,20-21,23-24H2,1-3H3.
What are the key properties of ethyl 2-ethoxy-3-[4-[2-(5-methyl-2-phenyl-3-phenylmethoxypyrrol-1-yl)ethoxy]phenyl]propanoate?
ethyl 2-ethoxy-3-[4-[2-(5-methyl-2-phenyl-3-phenylmethoxypyrrol-1-yl)ethoxy]phenyl]propanoate has a molecular weight of 527.66 g/mol, XLogP of 6.63, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethoxy-3-[4-[2-(5-methyl-2-phenyl-3-phenylmethoxypyrrol-1-yl)ethoxy]phenyl]propanoate is sourced from PubChem (CID 22168698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).