ethyl (2R)-2-[4-[1-(4-decylphenyl)-5-methylpyrrol-2-yl]phenoxy]-3-phenylpropanoate

C38H47NO3 — CID 90990759

IUPACethyl (2R)-2-[4-[1-(4-decylphenyl)-5-methylpyrrol-2-yl]phenoxy]-3-phenylpropanoate
SMILESCCCCCCCCCCc1ccc(-n2c(C)ccc2-c2ccc(O[C@H](Cc3ccccc3)C(=O)OCC)cc2)cc1
InChIInChI=1S/C38H47NO3/c1-4-6-7-8-9-10-11-13-16-31-20-24-34(25-21-31)39-30(3)19-28-36(39)33-22-26-35(27-23-33)42-37(38(40)41-5-2)29-32-17-14-12-15-18-32/h12,14-15,17-28,37H,4-11,13,16,29H2,1-3H3/t37-/m1/s1
InChIKeyAOQNEBAANSVELD-DIPNUNPCSA-N
MW565.80 g/mol
LogP9.69
Rot. Bonds17

About ethyl (2R)-2-[4-[1-(4-decylphenyl)-5-methylpyrrol-2-yl]phenoxy]-3-phenylpropanoate

ethyl (2R)-2-[4-[1-(4-decylphenyl)-5-methylpyrrol-2-yl]phenoxy]-3-phenylpropanoate (PubChem CID 90990759) has the molecular formula C38H47NO3 and a molecular weight of 565.80 g/mol. Its IUPAC name is ethyl (2R)-2-[4-[1-(4-decylphenyl)-5-methylpyrrol-2-yl]phenoxy]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[4-[1-(4-decylphenyl)-5-methylpyrrol-2-yl]phenoxy]-3-phenylpropanoate
PubChem CID90990759
Molecular FormulaC38H47NO3
Molecular Weight565.80 g/mol
Exact Mass565.36
IUPAC Nameethyl (2R)-2-[4-[1-(4-decylphenyl)-5-methylpyrrol-2-yl]phenoxy]-3-phenylpropanoate
SMILESCCCCCCCCCCc1ccc(-n2c(C)ccc2-c2ccc(O[C@H](Cc3ccccc3)C(=O)OCC)cc2)cc1
InChIInChI=1S/C38H47NO3/c1-4-6-7-8-9-10-11-13-16-31-20-24-34(25-21-31)39-30(3)19-28-36(39)33-22-26-35(27-23-33)42-37(38(40)41-5-2)29-32-17-14-12-15-18-32/h12,14-15,17-28,37H,4-11,13,16,29H2,1-3H3/t37-/m1/s1
InChIKeyAOQNEBAANSVELD-DIPNUNPCSA-N
XLogP9.69
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.80
LogP ≤ 59.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R)-2-[4-[5-methyl-1-[3-(4-pentylphenyl)propyl]pyrrol-2-yl]phenoxy]-3-phenylpropanoate
CID 86759769
ethyl (2R)-2-[4-[5-methyl-1-[4-[(4-propylcyclohexyl)methoxy]phenyl]pyrrol-2-yl]phenoxy]-3-phenylpropanoate
CID 91012625
sodium (2R)-2-[4-[5-methyl-1-[2-(4-pentylphenyl)ethyl]pyrrol-2-yl]phenoxy]-3-phenylpropanoate
CID 86759771
ethyl (2R)-2-[4-[1-[2-(4-bromophenyl)ethyl]-5-methylpyrrol-2-yl]phenoxy]-3-phenylpropanoate
CID 86588891
4-[1-(4-heptylphenyl)-5-methylpyrrol-2-yl]phenol
CID 22387443
ethyl (2S)-2-[4-(2-methoxyphenyl)phenoxy]-3-phenylpropanoate
CID 71545342
ethyl 2-(4-phenylphenoxy)heptanoate
CID 154127822
ethyl (2R)-3-(4-hydroxyphenyl)-2-(4-phenylbutoxy)propanoate
CID 86587076
(4-pentylphenyl) 5-phenylpentyl carbonate
CID 118690324
1-(3-decoxyphenyl)-2-methyl-5-(4-phenylmethoxyphenyl)pyrrole
CID 22387511
ethyl 3-(4-hydroxyphenyl)-2-(4-methylphenoxy)propanoate
CID 18626029
ethyl 2-(4-chlorophenoxy)-3-(4-phenylmethoxyphenyl)propanoate
CID 18625711

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[4-[1-(4-decylphenyl)-5-methylpyrrol-2-yl]phenoxy]-3-phenylpropanoate?
The IUPAC name of ethyl (2R)-2-[4-[1-(4-decylphenyl)-5-methylpyrrol-2-yl]phenoxy]-3-phenylpropanoate (CID 90990759) is ethyl (2R)-2-[4-[1-(4-decylphenyl)-5-methylpyrrol-2-yl]phenoxy]-3-phenylpropanoate.
What is the SMILES notation for ethyl (2R)-2-[4-[1-(4-decylphenyl)-5-methylpyrrol-2-yl]phenoxy]-3-phenylpropanoate?
The canonical SMILES for ethyl (2R)-2-[4-[1-(4-decylphenyl)-5-methylpyrrol-2-yl]phenoxy]-3-phenylpropanoate is CCCCCCCCCCc1ccc(-n2c(C)ccc2-c2ccc(O[C@H](Cc3ccccc3)C(=O)OCC)cc2)cc1.
What is the InChIKey of ethyl (2R)-2-[4-[1-(4-decylphenyl)-5-methylpyrrol-2-yl]phenoxy]-3-phenylpropanoate?
The InChIKey is AOQNEBAANSVELD-DIPNUNPCSA-N. The full InChI is InChI=1S/C38H47NO3/c1-4-6-7-8-9-10-11-13-16-31-20-24-34(25-21-31)39-30(3)19-28-36(39)33-22-26-35(27-23-33)42-37(38(40)41-5-2)29-32-17-14-12-15-18-32/h12,14-15,17-28,37H,4-11,13,16,29H2,1-3H3/t37-/m1/s1.
What are the key properties of ethyl (2R)-2-[4-[1-(4-decylphenyl)-5-methylpyrrol-2-yl]phenoxy]-3-phenylpropanoate?
ethyl (2R)-2-[4-[1-(4-decylphenyl)-5-methylpyrrol-2-yl]phenoxy]-3-phenylpropanoate has a molecular weight of 565.80 g/mol, XLogP of 9.69, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[4-[1-(4-decylphenyl)-5-methylpyrrol-2-yl]phenoxy]-3-phenylpropanoate is sourced from PubChem (CID 90990759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).