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

C28H28N2O6 — CID 90894956

IUPAC[2-cyclohexyl-4,5-dihydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrol-3-yl]-(3,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)c2c(O)c(O)n(-c3ccc(-c4ccon4)cc3)c2C2CCCCC2)cc1OC
InChIInChI=1S/C28H28N2O6/c1-34-22-13-10-19(16-23(22)35-2)26(31)24-25(18-6-4-3-5-7-18)30(28(33)27(24)32)20-11-8-17(9-12-20)21-14-15-36-29-21/h8-16,18,32-33H,3-7H2,1-2H3
InChIKeyZLXHZKJVESENCS-UHFFFAOYSA-N
MW488.54 g/mol
LogP5.84
Rot. Bonds7

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

[2-cyclohexyl-4,5-dihydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrol-3-yl]-(3,4-dimethoxyphenyl)methanone (PubChem CID 90894956) has the molecular formula C28H28N2O6 and a molecular weight of 488.54 g/mol. Its IUPAC name is [2-cyclohexyl-4,5-dihydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrol-3-yl]-(3,4-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[2-cyclohexyl-4,5-dihydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrol-3-yl]-(3,4-dimethoxyphenyl)methanone
PubChem CID90894956
Molecular FormulaC28H28N2O6
Molecular Weight488.54 g/mol
Exact Mass488.19
IUPAC Name[2-cyclohexyl-4,5-dihydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrol-3-yl]-(3,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)c2c(O)c(O)n(-c3ccc(-c4ccon4)cc3)c2C2CCCCC2)cc1OC
InChIInChI=1S/C28H28N2O6/c1-34-22-13-10-19(16-23(22)35-2)26(31)24-25(18-6-4-3-5-7-18)30(28(33)27(24)32)20-11-8-17(9-12-20)21-14-15-36-29-21/h8-16,18,32-33H,3-7H2,1-2H3
InChIKeyZLXHZKJVESENCS-UHFFFAOYSA-N
XLogP5.84
TPSA106.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.54
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-cyclohexyl-4,5-dihydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrol-3-yl]-(3,4-dimethoxyphenyl)methanone?
The IUPAC name of [2-cyclohexyl-4,5-dihydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrol-3-yl]-(3,4-dimethoxyphenyl)methanone (CID 90894956) is [2-cyclohexyl-4,5-dihydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrol-3-yl]-(3,4-dimethoxyphenyl)methanone.
What is the SMILES notation for [2-cyclohexyl-4,5-dihydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrol-3-yl]-(3,4-dimethoxyphenyl)methanone?
The canonical SMILES for [2-cyclohexyl-4,5-dihydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrol-3-yl]-(3,4-dimethoxyphenyl)methanone is COc1ccc(C(=O)c2c(O)c(O)n(-c3ccc(-c4ccon4)cc3)c2C2CCCCC2)cc1OC.
What is the InChIKey of [2-cyclohexyl-4,5-dihydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrol-3-yl]-(3,4-dimethoxyphenyl)methanone?
The InChIKey is ZLXHZKJVESENCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O6/c1-34-22-13-10-19(16-23(22)35-2)26(31)24-25(18-6-4-3-5-7-18)30(28(33)27(24)32)20-11-8-17(9-12-20)21-14-15-36-29-21/h8-16,18,32-33H,3-7H2,1-2H3.
What are the key properties of [2-cyclohexyl-4,5-dihydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrol-3-yl]-(3,4-dimethoxyphenyl)methanone?
[2-cyclohexyl-4,5-dihydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrol-3-yl]-(3,4-dimethoxyphenyl)methanone has a molecular weight of 488.54 g/mol, XLogP of 5.84, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyclohexyl-4,5-dihydroxy-1-[4-(1,2-oxazol-3-yl)phenyl]pyrrol-3-yl]-(3,4-dimethoxyphenyl)methanone is sourced from PubChem (CID 90894956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).