methyl 4-[1-(1H-pyrrol-2-yl)ethoxy]benzoate

C14H15NO3 — CID 117053572

IUPACmethyl 4-[1-(1H-pyrrol-2-yl)ethoxy]benzoate
SMILESCOC(=O)c1ccc(OC(C)c2ccc[nH]2)cc1
InChIInChI=1S/C14H15NO3/c1-10(13-4-3-9-15-13)18-12-7-5-11(6-8-12)14(16)17-2/h3-10,15H,1-2H3
InChIKeyGHIQGABGDOUTIF-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.94
Rot. Bonds4

About methyl 4-[1-(1H-pyrrol-2-yl)ethoxy]benzoate

methyl 4-[1-(1H-pyrrol-2-yl)ethoxy]benzoate (PubChem CID 117053572) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is methyl 4-[1-(1H-pyrrol-2-yl)ethoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-(1H-pyrrol-2-yl)ethoxy]benzoate
PubChem CID117053572
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Namemethyl 4-[1-(1H-pyrrol-2-yl)ethoxy]benzoate
SMILESCOC(=O)c1ccc(OC(C)c2ccc[nH]2)cc1
InChIInChI=1S/C14H15NO3/c1-10(13-4-3-9-15-13)18-12-7-5-11(6-8-12)14(16)17-2/h3-10,15H,1-2H3
InChIKeyGHIQGABGDOUTIF-UHFFFAOYSA-N
XLogP2.94
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[4-[1-(1H-pyrrol-2-yl)ethoxy]phenyl]propanoate
CID 117095120
methyl 4-[(1R)-1-phenylethoxy]benzoate
CID 163226081
methyl 4-(1-pyridin-2-ylethoxy)benzoate
CID 68727423
4-[[5-[(4-methoxycarbonylphenyl)-[5-[(4-methoxycarbonylphenyl)-[5-[(4-methoxycarbonylphenyl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]methyl]-1H-pyrrol-2-yl]-(1H-pyrrol-2-yl)methyl]benzoic acid
CID 101056751
methyl 4-[(2S)-pent-4-en-2-yl]oxybenzoate
CID 58407547
methyl 4-[4-(4-propan-2-yloxyphenoxy)phenyl]benzoate
CID 155173763
methyl 4-(1-methoxy-2-oxopropoxy)benzoate
CID 142280334
methyl 4-[bis(phenylmethoxy)methoxy]benzoate
CID 142638924
methyl 4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)oxybenzoate
CID 60627945
methyl 4-[1-(1-methylpiperidin-4-yl)ethoxy]benzoate
CID 117053576
methyl 4-methoxycarbonyloxybenzoate
CID 584598
methyl 4-[2-(1H-pyrrol-2-yl)ethenyl]benzoate
CID 54117004

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(1H-pyrrol-2-yl)ethoxy]benzoate?
The IUPAC name of methyl 4-[1-(1H-pyrrol-2-yl)ethoxy]benzoate (CID 117053572) is methyl 4-[1-(1H-pyrrol-2-yl)ethoxy]benzoate.
What is the SMILES notation for methyl 4-[1-(1H-pyrrol-2-yl)ethoxy]benzoate?
The canonical SMILES for methyl 4-[1-(1H-pyrrol-2-yl)ethoxy]benzoate is COC(=O)c1ccc(OC(C)c2ccc[nH]2)cc1.
What is the InChIKey of methyl 4-[1-(1H-pyrrol-2-yl)ethoxy]benzoate?
The InChIKey is GHIQGABGDOUTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-10(13-4-3-9-15-13)18-12-7-5-11(6-8-12)14(16)17-2/h3-10,15H,1-2H3.
What are the key properties of methyl 4-[1-(1H-pyrrol-2-yl)ethoxy]benzoate?
methyl 4-[1-(1H-pyrrol-2-yl)ethoxy]benzoate has a molecular weight of 245.28 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(1H-pyrrol-2-yl)ethoxy]benzoate is sourced from PubChem (CID 117053572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).