(2,5-dihydroxypyrrol-1-yl) 4-(3-hydroxy-6-oxoxanthen-9-yl)-3-methylbenzoate

C25H17NO7 — CID 136647694

IUPAC(2,5-dihydroxypyrrol-1-yl) 4-(3-hydroxy-6-oxoxanthen-9-yl)-3-methylbenzoate
SMILESCc1cc(C(=O)On2c(O)ccc2O)ccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12
InChIInChI=1S/C25H17NO7/c1-13-10-14(25(31)33-26-22(29)8-9-23(26)30)2-5-17(13)24-18-6-3-15(27)11-20(18)32-21-12-16(28)4-7-19(21)24/h2-12,27,29-30H,1H3
InChIKeyLSMZTLTYYZSSLM-UHFFFAOYSA-N
MW443.41 g/mol
LogP4.06
Rot. Bonds3

About (2,5-dihydroxypyrrol-1-yl) 4-(3-hydroxy-6-oxoxanthen-9-yl)-3-methylbenzoate

(2,5-dihydroxypyrrol-1-yl) 4-(3-hydroxy-6-oxoxanthen-9-yl)-3-methylbenzoate (PubChem CID 136647694) has the molecular formula C25H17NO7 and a molecular weight of 443.41 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 4-(3-hydroxy-6-oxoxanthen-9-yl)-3-methylbenzoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 4-(3-hydroxy-6-oxoxanthen-9-yl)-3-methylbenzoate
PubChem CID136647694
Molecular FormulaC25H17NO7
Molecular Weight443.41 g/mol
Exact Mass443.10
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 4-(3-hydroxy-6-oxoxanthen-9-yl)-3-methylbenzoate
SMILESCc1cc(C(=O)On2c(O)ccc2O)ccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12
InChIInChI=1S/C25H17NO7/c1-13-10-14(25(31)33-26-22(29)8-9-23(26)30)2-5-17(13)24-18-6-3-15(27)11-20(18)32-21-12-16(28)4-7-19(21)24/h2-12,27,29-30H,1H3
InChIKeyLSMZTLTYYZSSLM-UHFFFAOYSA-N
XLogP4.06
TPSA122.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.41
LogP ≤ 54.06
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) (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 53811356
(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-(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) 4-[[2,4-difluoro-3-[(4-methoxyphenyl)methyl]phenyl]methyl]benzoate
CID 123630396
(2,5-Dihydroxypyrrol-1-yl) 4-[[3,5-difluoro-4-[1-(4-methoxyphenyl)pentyl]phenyl]methyl]benzoate
CID 123674772

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-(3-hydroxy-6-oxoxanthen-9-yl)-3-methylbenzoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-(3-hydroxy-6-oxoxanthen-9-yl)-3-methylbenzoate (CID 136647694) is (2,5-dihydroxypyrrol-1-yl) 4-(3-hydroxy-6-oxoxanthen-9-yl)-3-methylbenzoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 4-(3-hydroxy-6-oxoxanthen-9-yl)-3-methylbenzoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 4-(3-hydroxy-6-oxoxanthen-9-yl)-3-methylbenzoate is Cc1cc(C(=O)On2c(O)ccc2O)ccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 4-(3-hydroxy-6-oxoxanthen-9-yl)-3-methylbenzoate?
The InChIKey is LSMZTLTYYZSSLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17NO7/c1-13-10-14(25(31)33-26-22(29)8-9-23(26)30)2-5-17(13)24-18-6-3-15(27)11-20(18)32-21-12-16(28)4-7-19(21)24/h2-12,27,29-30H,1H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 4-(3-hydroxy-6-oxoxanthen-9-yl)-3-methylbenzoate?
(2,5-dihydroxypyrrol-1-yl) 4-(3-hydroxy-6-oxoxanthen-9-yl)-3-methylbenzoate has a molecular weight of 443.41 g/mol, XLogP of 4.06, 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) 4-(3-hydroxy-6-oxoxanthen-9-yl)-3-methylbenzoate is sourced from PubChem (CID 136647694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).