ethyl 4-(2,5-dihydroxy-3-phenylpyrrol-1-yl)benzoate

C19H17NO4 — CID 90912064

IUPACethyl 4-(2,5-dihydroxy-3-phenylpyrrol-1-yl)benzoate
SMILESCCOC(=O)c1ccc(-n2c(O)cc(-c3ccccc3)c2O)cc1
InChIInChI=1S/C19H17NO4/c1-2-24-19(23)14-8-10-15(11-9-14)20-17(21)12-16(18(20)22)13-6-4-3-5-7-13/h3-12,21-22H,2H2,1H3
InChIKeyNVUOJDOUZZJHKO-UHFFFAOYSA-N
MW323.35 g/mol
LogP3.73
Rot. Bonds4

About ethyl 4-(2,5-dihydroxy-3-phenylpyrrol-1-yl)benzoate

ethyl 4-(2,5-dihydroxy-3-phenylpyrrol-1-yl)benzoate (PubChem CID 90912064) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is ethyl 4-(2,5-dihydroxy-3-phenylpyrrol-1-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-(2,5-dihydroxy-3-phenylpyrrol-1-yl)benzoate
PubChem CID90912064
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Nameethyl 4-(2,5-dihydroxy-3-phenylpyrrol-1-yl)benzoate
SMILESCCOC(=O)c1ccc(-n2c(O)cc(-c3ccccc3)c2O)cc1
InChIInChI=1S/C19H17NO4/c1-2-24-19(23)14-8-10-15(11-9-14)20-17(21)12-16(18(20)22)13-6-4-3-5-7-13/h3-12,21-22H,2H2,1H3
InChIKeyNVUOJDOUZZJHKO-UHFFFAOYSA-N
XLogP3.73
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,5-dihydroxy-3-phenylpyrrol-1-yl)benzoate?
The IUPAC name of ethyl 4-(2,5-dihydroxy-3-phenylpyrrol-1-yl)benzoate (CID 90912064) is ethyl 4-(2,5-dihydroxy-3-phenylpyrrol-1-yl)benzoate.
What is the SMILES notation for ethyl 4-(2,5-dihydroxy-3-phenylpyrrol-1-yl)benzoate?
The canonical SMILES for ethyl 4-(2,5-dihydroxy-3-phenylpyrrol-1-yl)benzoate is CCOC(=O)c1ccc(-n2c(O)cc(-c3ccccc3)c2O)cc1.
What is the InChIKey of ethyl 4-(2,5-dihydroxy-3-phenylpyrrol-1-yl)benzoate?
The InChIKey is NVUOJDOUZZJHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4/c1-2-24-19(23)14-8-10-15(11-9-14)20-17(21)12-16(18(20)22)13-6-4-3-5-7-13/h3-12,21-22H,2H2,1H3.
What are the key properties of ethyl 4-(2,5-dihydroxy-3-phenylpyrrol-1-yl)benzoate?
ethyl 4-(2,5-dihydroxy-3-phenylpyrrol-1-yl)benzoate has a molecular weight of 323.35 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,5-dihydroxy-3-phenylpyrrol-1-yl)benzoate is sourced from PubChem (CID 90912064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).