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

C30H30BrNO3 — CID 86588891

IUPACethyl (2R)-2-[4-[1-[2-(4-bromophenyl)ethyl]-5-methylpyrrol-2-yl]phenoxy]-3-phenylpropanoate
SMILESCCOC(=O)[C@@H](Cc1ccccc1)Oc1ccc(-c2ccc(C)n2CCc2ccc(Br)cc2)cc1
InChIInChI=1S/C30H30BrNO3/c1-3-34-30(33)29(21-24-7-5-4-6-8-24)35-27-16-12-25(13-17-27)28-18-9-22(2)32(28)20-19-23-10-14-26(31)15-11-23/h4-18,29H,3,19-21H2,1-2H3/t29-/m1/s1
InChIKeyFYOFVMDJJTUYIF-GDLZYMKVSA-N
MW532.48 g/mol
LogP7.02
Rot. Bonds10

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

ethyl (2R)-2-[4-[1-[2-(4-bromophenyl)ethyl]-5-methylpyrrol-2-yl]phenoxy]-3-phenylpropanoate (PubChem CID 86588891) has the molecular formula C30H30BrNO3 and a molecular weight of 532.48 g/mol. Its IUPAC name is ethyl (2R)-2-[4-[1-[2-(4-bromophenyl)ethyl]-5-methylpyrrol-2-yl]phenoxy]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[4-[1-[2-(4-bromophenyl)ethyl]-5-methylpyrrol-2-yl]phenoxy]-3-phenylpropanoate
PubChem CID86588891
Molecular FormulaC30H30BrNO3
Molecular Weight532.48 g/mol
Exact Mass531.14
IUPAC Nameethyl (2R)-2-[4-[1-[2-(4-bromophenyl)ethyl]-5-methylpyrrol-2-yl]phenoxy]-3-phenylpropanoate
SMILESCCOC(=O)[C@@H](Cc1ccccc1)Oc1ccc(-c2ccc(C)n2CCc2ccc(Br)cc2)cc1
InChIInChI=1S/C30H30BrNO3/c1-3-34-30(33)29(21-24-7-5-4-6-8-24)35-27-16-12-25(13-17-27)28-18-9-22(2)32(28)20-19-23-10-14-26(31)15-11-23/h4-18,29H,3,19-21H2,1-2H3/t29-/m1/s1
InChIKeyFYOFVMDJJTUYIF-GDLZYMKVSA-N
XLogP7.02
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.48
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_C(8)', '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
sodium (2R)-2-[4-[5-methyl-1-[2-(4-pentylphenyl)ethyl]pyrrol-2-yl]phenoxy]-3-phenylpropanoate
CID 86759771
ethyl (2R)-2-[4-[1-(4-decylphenyl)-5-methylpyrrol-2-yl]phenoxy]-3-phenylpropanoate
CID 90990759
ethyl (2S)-2-(4-bromophenoxy)-4-phenylbutanoate
CID 67031076
ethyl (2R)-2-[4-[5-methyl-1-[4-[(4-propylcyclohexyl)methoxy]phenyl]pyrrol-2-yl]phenoxy]-3-phenylpropanoate
CID 91012625
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
ethyl (2S)-2-(4-bromo-3-methylphenoxy)-3-phenylpropanoate
CID 71545011
[2-ethoxy-3-[4-[2-(2-methyl-5-phenylpyrrol-1-yl)ethoxy]phenyl]propanoyl]oxyazanium
CID 163795770
ethyl (2S)-2-[4-(2-methoxyphenyl)phenoxy]-3-phenylpropanoate
CID 71545342
2-ethoxy-3-[4-[2-[2-(4-ethoxyphenyl)-5-methylpyrrol-1-yl]ethoxy]phenyl]propanoic acid
CID 10274781
ethyl 3-(4-hydroxyphenyl)-2-(4-methylphenoxy)propanoate
CID 18626029

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[4-[1-[2-(4-bromophenyl)ethyl]-5-methylpyrrol-2-yl]phenoxy]-3-phenylpropanoate?
The IUPAC name of ethyl (2R)-2-[4-[1-[2-(4-bromophenyl)ethyl]-5-methylpyrrol-2-yl]phenoxy]-3-phenylpropanoate (CID 86588891) is ethyl (2R)-2-[4-[1-[2-(4-bromophenyl)ethyl]-5-methylpyrrol-2-yl]phenoxy]-3-phenylpropanoate.
What is the SMILES notation for ethyl (2R)-2-[4-[1-[2-(4-bromophenyl)ethyl]-5-methylpyrrol-2-yl]phenoxy]-3-phenylpropanoate?
The canonical SMILES for ethyl (2R)-2-[4-[1-[2-(4-bromophenyl)ethyl]-5-methylpyrrol-2-yl]phenoxy]-3-phenylpropanoate is CCOC(=O)[C@@H](Cc1ccccc1)Oc1ccc(-c2ccc(C)n2CCc2ccc(Br)cc2)cc1.
What is the InChIKey of ethyl (2R)-2-[4-[1-[2-(4-bromophenyl)ethyl]-5-methylpyrrol-2-yl]phenoxy]-3-phenylpropanoate?
The InChIKey is FYOFVMDJJTUYIF-GDLZYMKVSA-N. The full InChI is InChI=1S/C30H30BrNO3/c1-3-34-30(33)29(21-24-7-5-4-6-8-24)35-27-16-12-25(13-17-27)28-18-9-22(2)32(28)20-19-23-10-14-26(31)15-11-23/h4-18,29H,3,19-21H2,1-2H3/t29-/m1/s1.
What are the key properties of ethyl (2R)-2-[4-[1-[2-(4-bromophenyl)ethyl]-5-methylpyrrol-2-yl]phenoxy]-3-phenylpropanoate?
ethyl (2R)-2-[4-[1-[2-(4-bromophenyl)ethyl]-5-methylpyrrol-2-yl]phenoxy]-3-phenylpropanoate has a molecular weight of 532.48 g/mol, XLogP of 7.02, 10 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-[2-(4-bromophenyl)ethyl]-5-methylpyrrol-2-yl]phenoxy]-3-phenylpropanoate is sourced from PubChem (CID 86588891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).