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

C27H28N2O5 — CID 90929364

IUPAC[4,5-dihydroxy-1-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]-2-pentan-3-ylpyrrol-3-yl]-(4-methoxyphenyl)methanone
SMILESCCC(CC)c1c(C(=O)c2ccc(OC)cc2)c(O)c(O)n1-c1ccc(-c2cc(C)no2)cc1
InChIInChI=1S/C27H28N2O5/c1-5-17(6-2)24-23(25(30)19-9-13-21(33-4)14-10-19)26(31)27(32)29(24)20-11-7-18(8-12-20)22-15-16(3)28-34-22/h7-15,17,31-32H,5-6H2,1-4H3
InChIKeyXRMNMFUXINUUAK-UHFFFAOYSA-N
MW460.53 g/mol
LogP6.00
Rot. Bonds8

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

[4,5-dihydroxy-1-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]-2-pentan-3-ylpyrrol-3-yl]-(4-methoxyphenyl)methanone (PubChem CID 90929364) has the molecular formula C27H28N2O5 and a molecular weight of 460.53 g/mol. Its IUPAC name is [4,5-dihydroxy-1-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]-2-pentan-3-ylpyrrol-3-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4,5-dihydroxy-1-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]-2-pentan-3-ylpyrrol-3-yl]-(4-methoxyphenyl)methanone
PubChem CID90929364
Molecular FormulaC27H28N2O5
Molecular Weight460.53 g/mol
Exact Mass460.20
IUPAC Name[4,5-dihydroxy-1-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]-2-pentan-3-ylpyrrol-3-yl]-(4-methoxyphenyl)methanone
SMILESCCC(CC)c1c(C(=O)c2ccc(OC)cc2)c(O)c(O)n1-c1ccc(-c2cc(C)no2)cc1
InChIInChI=1S/C27H28N2O5/c1-5-17(6-2)24-23(25(30)19-9-13-21(33-4)14-10-19)26(31)27(32)29(24)20-11-7-18(8-12-20)22-15-16(3)28-34-22/h7-15,17,31-32H,5-6H2,1-4H3
InChIKeyXRMNMFUXINUUAK-UHFFFAOYSA-N
XLogP6.00
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.53
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [4,5-dihydroxy-1-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]-2-pentan-3-ylpyrrol-3-yl]-(4-methoxyphenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4,5-dihydroxy-1-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]-2-pentan-3-ylpyrrol-3-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [4,5-dihydroxy-1-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]-2-pentan-3-ylpyrrol-3-yl]-(4-methoxyphenyl)methanone (CID 90929364) is [4,5-dihydroxy-1-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]-2-pentan-3-ylpyrrol-3-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [4,5-dihydroxy-1-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]-2-pentan-3-ylpyrrol-3-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [4,5-dihydroxy-1-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]-2-pentan-3-ylpyrrol-3-yl]-(4-methoxyphenyl)methanone is CCC(CC)c1c(C(=O)c2ccc(OC)cc2)c(O)c(O)n1-c1ccc(-c2cc(C)no2)cc1.
What is the InChIKey of [4,5-dihydroxy-1-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]-2-pentan-3-ylpyrrol-3-yl]-(4-methoxyphenyl)methanone?
The InChIKey is XRMNMFUXINUUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O5/c1-5-17(6-2)24-23(25(30)19-9-13-21(33-4)14-10-19)26(31)27(32)29(24)20-11-7-18(8-12-20)22-15-16(3)28-34-22/h7-15,17,31-32H,5-6H2,1-4H3.
What are the key properties of [4,5-dihydroxy-1-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]-2-pentan-3-ylpyrrol-3-yl]-(4-methoxyphenyl)methanone?
[4,5-dihydroxy-1-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]-2-pentan-3-ylpyrrol-3-yl]-(4-methoxyphenyl)methanone has a molecular weight of 460.53 g/mol, XLogP of 6.00, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-dihydroxy-1-[4-(3-methyl-1,2-oxazol-5-yl)phenyl]-2-pentan-3-ylpyrrol-3-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 90929364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).