methyl 3-[4-[1-(1H-pyrrol-2-yl)ethoxy]phenyl]propanoate

C16H19NO3 — CID 117095120

IUPACmethyl 3-[4-[1-(1H-pyrrol-2-yl)ethoxy]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(OC(C)c2ccc[nH]2)cc1
InChIInChI=1S/C16H19NO3/c1-12(15-4-3-11-17-15)20-14-8-5-13(6-9-14)7-10-16(18)19-2/h3-6,8-9,11-12,17H,7,10H2,1-2H3
InChIKeyFBYHPVWRNVDLPW-UHFFFAOYSA-N
MW273.33 g/mol
LogP3.26
Rot. Bonds6

About methyl 3-[4-[1-(1H-pyrrol-2-yl)ethoxy]phenyl]propanoate

methyl 3-[4-[1-(1H-pyrrol-2-yl)ethoxy]phenyl]propanoate (PubChem CID 117095120) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is methyl 3-[4-[1-(1H-pyrrol-2-yl)ethoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[1-(1H-pyrrol-2-yl)ethoxy]phenyl]propanoate
PubChem CID117095120
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Namemethyl 3-[4-[1-(1H-pyrrol-2-yl)ethoxy]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(OC(C)c2ccc[nH]2)cc1
InChIInChI=1S/C16H19NO3/c1-12(15-4-3-11-17-15)20-14-8-5-13(6-9-14)7-10-16(18)19-2/h3-6,8-9,11-12,17H,7,10H2,1-2H3
InChIKeyFBYHPVWRNVDLPW-UHFFFAOYSA-N
XLogP3.26
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[4-[4-(3-methoxy-3-oxopropyl)phenoxy]phenyl]propanoate
CID 12706785
N'-[3-(4-methoxyphenyl)propanoyl]-1H-pyrrole-2-carbohydrazide
CID 78815963
methyl 3-[4-(1-trimethylsilylprop-2-ynoxy)phenyl]propanoate
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methyl 3-(4-but-2-enoxyphenyl)propanoate
CID 71395339
methyl 3-[4-(4-phenylphenyl)phenyl]propanoate
CID 69206363
methyl 3-amino-3-(1H-pyrrol-2-yl)propanoate
CID 116940134
methyl 3-(4-propoxyphenyl)propanoate
CID 22949961
methyl 4-methylpentanoate;methyl 3-phenylpropanoate
CID 174923229
methyl 3-[4-(bromomethyl)phenyl]propanoate
CID 54283580
methyl 3-[4-[(4-aminophenyl)methoxy]phenyl]propanoate
CID 23143251
methyl 3-[4-(11-methyldodecoxy)phenyl]propanoate
CID 15616993
methyl 3-[4-(4-fluorophenyl)phenyl]propanoate
CID 67181950

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[1-(1H-pyrrol-2-yl)ethoxy]phenyl]propanoate?
The IUPAC name of methyl 3-[4-[1-(1H-pyrrol-2-yl)ethoxy]phenyl]propanoate (CID 117095120) is methyl 3-[4-[1-(1H-pyrrol-2-yl)ethoxy]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[1-(1H-pyrrol-2-yl)ethoxy]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[1-(1H-pyrrol-2-yl)ethoxy]phenyl]propanoate is COC(=O)CCc1ccc(OC(C)c2ccc[nH]2)cc1.
What is the InChIKey of methyl 3-[4-[1-(1H-pyrrol-2-yl)ethoxy]phenyl]propanoate?
The InChIKey is FBYHPVWRNVDLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-12(15-4-3-11-17-15)20-14-8-5-13(6-9-14)7-10-16(18)19-2/h3-6,8-9,11-12,17H,7,10H2,1-2H3.
What are the key properties of methyl 3-[4-[1-(1H-pyrrol-2-yl)ethoxy]phenyl]propanoate?
methyl 3-[4-[1-(1H-pyrrol-2-yl)ethoxy]phenyl]propanoate has a molecular weight of 273.33 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[1-(1H-pyrrol-2-yl)ethoxy]phenyl]propanoate is sourced from PubChem (CID 117095120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).