(2,5-dihydroxypyrrol-1-yl) 2,3-dihydroxy-5-(4-methylbenzoyl)benzoate

C19H15NO7 — CID 90938997

IUPAC(2,5-dihydroxypyrrol-1-yl) 2,3-dihydroxy-5-(4-methylbenzoyl)benzoate
SMILESCc1ccc(C(=O)c2cc(O)c(O)c(C(=O)On3c(O)ccc3O)c2)cc1
InChIInChI=1S/C19H15NO7/c1-10-2-4-11(5-3-10)17(24)12-8-13(18(25)14(21)9-12)19(26)27-20-15(22)6-7-16(20)23/h2-9,21-23,25H,1H3
InChIKeyOEJVWDJBCUFJIZ-UHFFFAOYSA-N
MW369.33 g/mol
LogP2.12
Rot. Bonds4

About (2,5-dihydroxypyrrol-1-yl) 2,3-dihydroxy-5-(4-methylbenzoyl)benzoate

(2,5-dihydroxypyrrol-1-yl) 2,3-dihydroxy-5-(4-methylbenzoyl)benzoate (PubChem CID 90938997) has the molecular formula C19H15NO7 and a molecular weight of 369.33 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 2,3-dihydroxy-5-(4-methylbenzoyl)benzoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 2,3-dihydroxy-5-(4-methylbenzoyl)benzoate
PubChem CID90938997
Molecular FormulaC19H15NO7
Molecular Weight369.33 g/mol
Exact Mass369.08
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 2,3-dihydroxy-5-(4-methylbenzoyl)benzoate
SMILESCc1ccc(C(=O)c2cc(O)c(O)c(C(=O)On3c(O)ccc3O)c2)cc1
InChIInChI=1S/C19H15NO7/c1-10-2-4-11(5-3-10)17(24)12-8-13(18(25)14(21)9-12)19(26)27-20-15(22)6-7-16(20)23/h2-9,21-23,25H,1H3
InChIKeyOEJVWDJBCUFJIZ-UHFFFAOYSA-N
XLogP2.12
TPSA129.22 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.33
LogP ≤ 52.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(3,4-dihydroxy-5-methylphenyl)-(4-methylphenyl)methanone
CID 129087324
(3-bromo-4,5-dihydroxyphenyl)-(4-methylphenyl)methanone
CID 150034437
(2,5-dihydroxypyrrol-1-yl) 3-methylbenzoate
CID 90708966
(2,5-dihydroxypyrrol-1-yl) 3-methoxy-4-methylbenzoate
CID 57230633
(2,5-dihydroxypyrrol-1-yl) 2-methylcyclopropene-1-carboxylate
CID 123633272
(6-chloro-2,3,4-trihydroxyphenyl)-(4-methylphenyl)methanone
CID 166522827
(3-amino-5-fluoro-2,4-dihydroxyphenyl)-(4-methylphenyl)methanone
CID 88742758
(2-hydroxy-3,5-dimethylphenyl)-(4-methylphenyl)methanone
CID 13251027
[4-(4-methylphenoxy)phenyl]-(4-methylphenyl)methanone
CID 22389585
[3,5-bis(4-tert-butylbenzoyl)phenyl]-(4-methylphenyl)methanone
CID 118357502
2,3-dihydroxy-5-(pyridine-4-carbonyl)benzamide
CID 141115220
ethyl 4-methyl-2-(4-methylbenzoyl)benzoate
CID 102187690

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2,3-dihydroxy-5-(4-methylbenzoyl)benzoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 2,3-dihydroxy-5-(4-methylbenzoyl)benzoate (CID 90938997) is (2,5-dihydroxypyrrol-1-yl) 2,3-dihydroxy-5-(4-methylbenzoyl)benzoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 2,3-dihydroxy-5-(4-methylbenzoyl)benzoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 2,3-dihydroxy-5-(4-methylbenzoyl)benzoate is Cc1ccc(C(=O)c2cc(O)c(O)c(C(=O)On3c(O)ccc3O)c2)cc1.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 2,3-dihydroxy-5-(4-methylbenzoyl)benzoate?
The InChIKey is OEJVWDJBCUFJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO7/c1-10-2-4-11(5-3-10)17(24)12-8-13(18(25)14(21)9-12)19(26)27-20-15(22)6-7-16(20)23/h2-9,21-23,25H,1H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 2,3-dihydroxy-5-(4-methylbenzoyl)benzoate?
(2,5-dihydroxypyrrol-1-yl) 2,3-dihydroxy-5-(4-methylbenzoyl)benzoate has a molecular weight of 369.33 g/mol, XLogP of 2.12, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 2,3-dihydroxy-5-(4-methylbenzoyl)benzoate is sourced from PubChem (CID 90938997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).