[4,5-dihydroxy-2-(4-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrol-3-yl]-(4-methoxyphenyl)methanone

C28H22N2O6 — CID 91511985

IUPAC[4,5-dihydroxy-2-(4-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrol-3-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)c2c(O)c(O)n(-c3ccc(-c4ccon4)cc3)c2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C28H22N2O6/c1-34-21-11-5-18(6-12-21)25-24(26(31)19-7-13-22(35-2)14-8-19)27(32)28(33)30(25)20-9-3-17(4-10-20)23-15-16-36-29-23/h3-16,32-33H,1-2H3
InChIKeyLQYRFNAZYUNBGV-UHFFFAOYSA-N
MW482.49 g/mol
LogP5.46
Rot. Bonds7

About [4,5-dihydroxy-2-(4-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrol-3-yl]-(4-methoxyphenyl)methanone

[4,5-dihydroxy-2-(4-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrol-3-yl]-(4-methoxyphenyl)methanone (PubChem CID 91511985) has the molecular formula C28H22N2O6 and a molecular weight of 482.49 g/mol. Its IUPAC name is [4,5-dihydroxy-2-(4-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrol-3-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4,5-dihydroxy-2-(4-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrol-3-yl]-(4-methoxyphenyl)methanone
PubChem CID91511985
Molecular FormulaC28H22N2O6
Molecular Weight482.49 g/mol
Exact Mass482.15
IUPAC Name[4,5-dihydroxy-2-(4-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrol-3-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)c2c(O)c(O)n(-c3ccc(-c4ccon4)cc3)c2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C28H22N2O6/c1-34-21-11-5-18(6-12-21)25-24(26(31)19-7-13-22(35-2)14-8-19)27(32)28(33)30(25)20-9-3-17(4-10-20)23-15-16-36-29-23/h3-16,32-33H,1-2H3
InChIKeyLQYRFNAZYUNBGV-UHFFFAOYSA-N
XLogP5.46
TPSA106.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.49
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4,5-dihydroxy-2-(4-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrol-3-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [4,5-dihydroxy-2-(4-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrol-3-yl]-(4-methoxyphenyl)methanone (CID 91511985) is [4,5-dihydroxy-2-(4-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrol-3-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [4,5-dihydroxy-2-(4-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrol-3-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [4,5-dihydroxy-2-(4-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrol-3-yl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)c2c(O)c(O)n(-c3ccc(-c4ccon4)cc3)c2-c2ccc(OC)cc2)cc1.
What is the InChIKey of [4,5-dihydroxy-2-(4-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrol-3-yl]-(4-methoxyphenyl)methanone?
The InChIKey is LQYRFNAZYUNBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N2O6/c1-34-21-11-5-18(6-12-21)25-24(26(31)19-7-13-22(35-2)14-8-19)27(32)28(33)30(25)20-9-3-17(4-10-20)23-15-16-36-29-23/h3-16,32-33H,1-2H3.
What are the key properties of [4,5-dihydroxy-2-(4-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrol-3-yl]-(4-methoxyphenyl)methanone?
[4,5-dihydroxy-2-(4-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrol-3-yl]-(4-methoxyphenyl)methanone has a molecular weight of 482.49 g/mol, XLogP of 5.46, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-dihydroxy-2-(4-methoxyphenyl)-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrol-3-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 91511985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).