(2,5-dihydroxypyrrol-1-yl) 3-(3-hydroxy-6-oxoxanthen-9-yl)benzoate

C24H15NO7 — CID 123765591

IUPAC(2,5-dihydroxypyrrol-1-yl) 3-(3-hydroxy-6-oxoxanthen-9-yl)benzoate
SMILESO=C(On1c(O)ccc1O)c1cccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c1
InChIInChI=1S/C24H15NO7/c26-15-4-6-17-19(11-15)31-20-12-16(27)5-7-18(20)23(17)13-2-1-3-14(10-13)24(30)32-25-21(28)8-9-22(25)29/h1-12,26,28-29H
InChIKeyIFVIDMWBDLOKPC-UHFFFAOYSA-N
MW429.38 g/mol
LogP3.75
Rot. Bonds3

About (2,5-dihydroxypyrrol-1-yl) 3-(3-hydroxy-6-oxoxanthen-9-yl)benzoate

(2,5-dihydroxypyrrol-1-yl) 3-(3-hydroxy-6-oxoxanthen-9-yl)benzoate (PubChem CID 123765591) has the molecular formula C24H15NO7 and a molecular weight of 429.38 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 3-(3-hydroxy-6-oxoxanthen-9-yl)benzoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 3-(3-hydroxy-6-oxoxanthen-9-yl)benzoate
PubChem CID123765591
Molecular FormulaC24H15NO7
Molecular Weight429.38 g/mol
Exact Mass429.08
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 3-(3-hydroxy-6-oxoxanthen-9-yl)benzoate
SMILESO=C(On1c(O)ccc1O)c1cccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c1
InChIInChI=1S/C24H15NO7/c26-15-4-6-17-19(11-15)31-20-12-16(27)5-7-18(20)23(17)13-2-1-3-14(10-13)24(30)32-25-21(28)8-9-22(25)29/h1-12,26,28-29H
InChIKeyIFVIDMWBDLOKPC-UHFFFAOYSA-N
XLogP3.75
TPSA122.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.38
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

(2,5-Dihydroxypyrrol-1-yl) 3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylate
CID 53658517
(2,5-Dihydroxypyrrol-1-yl) 3',6'-diacetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylate
CID 54085727
(2,5-Dihydroxypyrrol-1-yl) 2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetate
CID 54087377
(2,5-Dihydroxypyrrol-1-yl) 3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylate
CID 54233475
(2,5-Dihydroxypyrrol-1-yl) 3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxylate
CID 54363199
(2,5-Dihydroxypyrrol-1-yl) 2-[3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl]oxyacetate
CID 90807173
(2,5-Dihydroxypyrrol-1-yl) 2',7'-difluoro-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylate
CID 90871271
(2,5-Dihydroxypyrrol-1-yl) 2',7'-difluoro-3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carboxylate
CID 91161206
(2,5-Dihydroxypyrrol-1-yl) 6,8-difluoro-7-hydroxy-2-oxochromene-3-carboxylate
CID 91493097
2-(2,7-Difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]sulfanyl-3,5,6-trifluorobenzoic acid
CID 91552072
(2,5-Dihydroxypyrrol-1-yl) 2-(6,8-difluoro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetate
CID 91595586
(2,5-Dihydroxypyrrol-1-yl) 7-acetyloxy-5,6,8-trifluoro-2-oxochromene-3-carboxylate
CID 123144479

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-(3-hydroxy-6-oxoxanthen-9-yl)benzoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-(3-hydroxy-6-oxoxanthen-9-yl)benzoate (CID 123765591) is (2,5-dihydroxypyrrol-1-yl) 3-(3-hydroxy-6-oxoxanthen-9-yl)benzoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 3-(3-hydroxy-6-oxoxanthen-9-yl)benzoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 3-(3-hydroxy-6-oxoxanthen-9-yl)benzoate is O=C(On1c(O)ccc1O)c1cccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c1.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 3-(3-hydroxy-6-oxoxanthen-9-yl)benzoate?
The InChIKey is IFVIDMWBDLOKPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15NO7/c26-15-4-6-17-19(11-15)31-20-12-16(27)5-7-18(20)23(17)13-2-1-3-14(10-13)24(30)32-25-21(28)8-9-22(25)29/h1-12,26,28-29H.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 3-(3-hydroxy-6-oxoxanthen-9-yl)benzoate?
(2,5-dihydroxypyrrol-1-yl) 3-(3-hydroxy-6-oxoxanthen-9-yl)benzoate has a molecular weight of 429.38 g/mol, XLogP of 3.75, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 3-(3-hydroxy-6-oxoxanthen-9-yl)benzoate is sourced from PubChem (CID 123765591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).