2-[[4-ethoxy-3-[2-oxo-2-(4-propoxyphenyl)-1-(1H-pyrrol-2-yl)ethyl]phenyl]methyl]oxolane-2-carboxylic acid

C29H33NO6 — CID 90697482

IUPAC2-[[4-ethoxy-3-[2-oxo-2-(4-propoxyphenyl)-1-(1H-pyrrol-2-yl)ethyl]phenyl]methyl]oxolane-2-carboxylic acid
SMILESCCCOc1ccc(C(=O)C(c2ccc[nH]2)c2cc(CC3(C(=O)O)CCCO3)ccc2OCC)cc1
InChIInChI=1S/C29H33NO6/c1-3-16-35-22-11-9-21(10-12-22)27(31)26(24-7-5-15-30-24)23-18-20(8-13-25(23)34-4-2)19-29(28(32)33)14-6-17-36-29/h5,7-13,15,18,26,30H,3-4,6,14,16-17,19H2,1-2H3,(H,32,33)
InChIKeyZWRFUFVQDCSJCW-UHFFFAOYSA-N
MW491.58 g/mol
LogP5.39
Rot. Bonds12

About 2-[[4-ethoxy-3-[2-oxo-2-(4-propoxyphenyl)-1-(1H-pyrrol-2-yl)ethyl]phenyl]methyl]oxolane-2-carboxylic acid

2-[[4-ethoxy-3-[2-oxo-2-(4-propoxyphenyl)-1-(1H-pyrrol-2-yl)ethyl]phenyl]methyl]oxolane-2-carboxylic acid (PubChem CID 90697482) has the molecular formula C29H33NO6 and a molecular weight of 491.58 g/mol. Its IUPAC name is 2-[[4-ethoxy-3-[2-oxo-2-(4-propoxyphenyl)-1-(1H-pyrrol-2-yl)ethyl]phenyl]methyl]oxolane-2-carboxylic acid.

Molecular Properties

Compound Name2-[[4-ethoxy-3-[2-oxo-2-(4-propoxyphenyl)-1-(1H-pyrrol-2-yl)ethyl]phenyl]methyl]oxolane-2-carboxylic acid
PubChem CID90697482
Molecular FormulaC29H33NO6
Molecular Weight491.58 g/mol
Exact Mass491.23
IUPAC Name2-[[4-ethoxy-3-[2-oxo-2-(4-propoxyphenyl)-1-(1H-pyrrol-2-yl)ethyl]phenyl]methyl]oxolane-2-carboxylic acid
SMILESCCCOc1ccc(C(=O)C(c2ccc[nH]2)c2cc(CC3(C(=O)O)CCCO3)ccc2OCC)cc1
InChIInChI=1S/C29H33NO6/c1-3-16-35-22-11-9-21(10-12-22)27(31)26(24-7-5-15-30-24)23-18-20(8-13-25(23)34-4-2)19-29(28(32)33)14-6-17-36-29/h5,7-13,15,18,26,30H,3-4,6,14,16-17,19H2,1-2H3,(H,32,33)
InChIKeyZWRFUFVQDCSJCW-UHFFFAOYSA-N
XLogP5.39
TPSA97.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.58
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethoxy-3-[2-oxo-2-(4-propoxyphenyl)-1-(1H-pyrrol-2-yl)ethyl]phenyl]methyl]oxolane-2-carboxylic acid?
The IUPAC name of 2-[[4-ethoxy-3-[2-oxo-2-(4-propoxyphenyl)-1-(1H-pyrrol-2-yl)ethyl]phenyl]methyl]oxolane-2-carboxylic acid (CID 90697482) is 2-[[4-ethoxy-3-[2-oxo-2-(4-propoxyphenyl)-1-(1H-pyrrol-2-yl)ethyl]phenyl]methyl]oxolane-2-carboxylic acid.
What is the SMILES notation for 2-[[4-ethoxy-3-[2-oxo-2-(4-propoxyphenyl)-1-(1H-pyrrol-2-yl)ethyl]phenyl]methyl]oxolane-2-carboxylic acid?
The canonical SMILES for 2-[[4-ethoxy-3-[2-oxo-2-(4-propoxyphenyl)-1-(1H-pyrrol-2-yl)ethyl]phenyl]methyl]oxolane-2-carboxylic acid is CCCOc1ccc(C(=O)C(c2ccc[nH]2)c2cc(CC3(C(=O)O)CCCO3)ccc2OCC)cc1.
What is the InChIKey of 2-[[4-ethoxy-3-[2-oxo-2-(4-propoxyphenyl)-1-(1H-pyrrol-2-yl)ethyl]phenyl]methyl]oxolane-2-carboxylic acid?
The InChIKey is ZWRFUFVQDCSJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO6/c1-3-16-35-22-11-9-21(10-12-22)27(31)26(24-7-5-15-30-24)23-18-20(8-13-25(23)34-4-2)19-29(28(32)33)14-6-17-36-29/h5,7-13,15,18,26,30H,3-4,6,14,16-17,19H2,1-2H3,(H,32,33).
What are the key properties of 2-[[4-ethoxy-3-[2-oxo-2-(4-propoxyphenyl)-1-(1H-pyrrol-2-yl)ethyl]phenyl]methyl]oxolane-2-carboxylic acid?
2-[[4-ethoxy-3-[2-oxo-2-(4-propoxyphenyl)-1-(1H-pyrrol-2-yl)ethyl]phenyl]methyl]oxolane-2-carboxylic acid has a molecular weight of 491.58 g/mol, XLogP of 5.39, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethoxy-3-[2-oxo-2-(4-propoxyphenyl)-1-(1H-pyrrol-2-yl)ethyl]phenyl]methyl]oxolane-2-carboxylic acid is sourced from PubChem (CID 90697482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).