2-(4-methoxycarbonyl-2-pyrrol-1-ylphenoxy)acetic acid

C14H13NO5 — CID 18945346

IUPAC2-(4-methoxycarbonyl-2-pyrrol-1-ylphenoxy)acetic acid
SMILESCOC(=O)c1ccc(OCC(=O)O)c(-n2cccc2)c1
InChIInChI=1S/C14H13NO5/c1-19-14(18)10-4-5-12(20-9-13(16)17)11(8-10)15-6-2-3-7-15/h2-8H,9H2,1H3,(H,16,17)
InChIKeyVTBSOKBXNZSVDH-UHFFFAOYSA-N
MW275.26 g/mol
LogP1.73
Rot. Bonds5

About 2-(4-methoxycarbonyl-2-pyrrol-1-ylphenoxy)acetic acid

2-(4-methoxycarbonyl-2-pyrrol-1-ylphenoxy)acetic acid (PubChem CID 18945346) has the molecular formula C14H13NO5 and a molecular weight of 275.26 g/mol. Its IUPAC name is 2-(4-methoxycarbonyl-2-pyrrol-1-ylphenoxy)acetic acid.

Molecular Properties

Compound Name2-(4-methoxycarbonyl-2-pyrrol-1-ylphenoxy)acetic acid
PubChem CID18945346
Molecular FormulaC14H13NO5
Molecular Weight275.26 g/mol
Exact Mass275.08
IUPAC Name2-(4-methoxycarbonyl-2-pyrrol-1-ylphenoxy)acetic acid
SMILESCOC(=O)c1ccc(OCC(=O)O)c(-n2cccc2)c1
InChIInChI=1S/C14H13NO5/c1-19-14(18)10-4-5-12(20-9-13(16)17)11(8-10)15-6-2-3-7-15/h2-8H,9H2,1H3,(H,16,17)
InChIKeyVTBSOKBXNZSVDH-UHFFFAOYSA-N
XLogP1.73
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[7-(carboxymethoxy)-3-methoxycarbonyl-6-oxobenzo[b][1,4]benzoxazepin-5-yl]acetic acid
CID 10250433
dimethyl 5-pyrrol-1-ylbenzene-1,3-dicarboxylate
CID 18945171
methyl 3-methoxy-4-[3-(2-methoxy-4-methoxycarbonylphenoxy)propoxy]benzoate
CID 15167932
methyl 4-[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropoxy]-3-methoxybenzoate
CID 38925247
methyl 4-amino-3-(2-methoxy-2-oxoethoxy)benzoate
CID 43380203
2-(2-methoxycarbonyl-5-methylphenoxy)acetic acid
CID 99976230
methyl 3-methoxy-4-[2-oxo-2-(4-phenylbutan-2-ylamino)ethoxy]benzoate
CID 17438151
methyl 3-methoxy-4-[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethoxy]benzoate
CID 8808009
methyl 4-methoxy-3-(2-methoxyethoxy)benzoate
CID 66876699
methyl 4-[2-[[2-(2-ethylanilino)-2-oxoethyl]amino]-2-oxoethoxy]-3-methoxybenzoate
CID 8807995
methyl 3-bromo-4-phenylmethoxybenzoate
CID 23111814
2-[4-(2-bromoacetyl)-2-methoxyphenoxy]acetic acid
CID 140988709

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxycarbonyl-2-pyrrol-1-ylphenoxy)acetic acid?
The IUPAC name of 2-(4-methoxycarbonyl-2-pyrrol-1-ylphenoxy)acetic acid (CID 18945346) is 2-(4-methoxycarbonyl-2-pyrrol-1-ylphenoxy)acetic acid.
What is the SMILES notation for 2-(4-methoxycarbonyl-2-pyrrol-1-ylphenoxy)acetic acid?
The canonical SMILES for 2-(4-methoxycarbonyl-2-pyrrol-1-ylphenoxy)acetic acid is COC(=O)c1ccc(OCC(=O)O)c(-n2cccc2)c1.
What is the InChIKey of 2-(4-methoxycarbonyl-2-pyrrol-1-ylphenoxy)acetic acid?
The InChIKey is VTBSOKBXNZSVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO5/c1-19-14(18)10-4-5-12(20-9-13(16)17)11(8-10)15-6-2-3-7-15/h2-8H,9H2,1H3,(H,16,17).
What are the key properties of 2-(4-methoxycarbonyl-2-pyrrol-1-ylphenoxy)acetic acid?
2-(4-methoxycarbonyl-2-pyrrol-1-ylphenoxy)acetic acid has a molecular weight of 275.26 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxycarbonyl-2-pyrrol-1-ylphenoxy)acetic acid is sourced from PubChem (CID 18945346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).