N-[4-[3-(4-acetamidophenyl)-4,6,7-trihydroxy-5-oxocyclohepta-1,3,6-trien-1-yl]phenyl]acetamide

C23H20N2O6 — CID 122181224

IUPACN-[4-[3-(4-acetamidophenyl)-4,6,7-trihydroxy-5-oxocyclohepta-1,3,6-trien-1-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2cc(-c3ccc(NC(C)=O)cc3)c(O)c(=O)c(O)c2O)cc1
InChIInChI=1S/C23H20N2O6/c1-12(26)24-16-7-3-14(4-8-16)18-11-19(21(29)23(31)22(30)20(18)28)15-5-9-17(10-6-15)25-13(2)27/h3-11H,1-2H3,(H,24,26)(H,25,27)(H3,28,29,30,31)
InChIKeyXMGTUXMKWCDHFO-UHFFFAOYSA-N
MW420.42 g/mol
LogP3.41
Rot. Bonds4

About N-[4-[3-(4-acetamidophenyl)-4,6,7-trihydroxy-5-oxocyclohepta-1,3,6-trien-1-yl]phenyl]acetamide

N-[4-[3-(4-acetamidophenyl)-4,6,7-trihydroxy-5-oxocyclohepta-1,3,6-trien-1-yl]phenyl]acetamide (PubChem CID 122181224) has the molecular formula C23H20N2O6 and a molecular weight of 420.42 g/mol. Its IUPAC name is N-[4-[3-(4-acetamidophenyl)-4,6,7-trihydroxy-5-oxocyclohepta-1,3,6-trien-1-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[3-(4-acetamidophenyl)-4,6,7-trihydroxy-5-oxocyclohepta-1,3,6-trien-1-yl]phenyl]acetamide
PubChem CID122181224
Molecular FormulaC23H20N2O6
Molecular Weight420.42 g/mol
Exact Mass420.13
IUPAC NameN-[4-[3-(4-acetamidophenyl)-4,6,7-trihydroxy-5-oxocyclohepta-1,3,6-trien-1-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2cc(-c3ccc(NC(C)=O)cc3)c(O)c(=O)c(O)c2O)cc1
InChIInChI=1S/C23H20N2O6/c1-12(26)24-16-7-3-14(4-8-16)18-11-19(21(29)23(31)22(30)20(18)28)15-5-9-17(10-6-15)25-13(2)27/h3-11H,1-2H3,(H,24,26)(H,25,27)(H3,28,29,30,31)
InChIKeyXMGTUXMKWCDHFO-UHFFFAOYSA-N
XLogP3.41
TPSA135.96 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 53.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(4-acetamidophenyl)-4,6,7-trihydroxy-5-oxocyclohepta-1,3,6-trien-1-yl]phenyl]acetamide?
The IUPAC name of N-[4-[3-(4-acetamidophenyl)-4,6,7-trihydroxy-5-oxocyclohepta-1,3,6-trien-1-yl]phenyl]acetamide (CID 122181224) is N-[4-[3-(4-acetamidophenyl)-4,6,7-trihydroxy-5-oxocyclohepta-1,3,6-trien-1-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[3-(4-acetamidophenyl)-4,6,7-trihydroxy-5-oxocyclohepta-1,3,6-trien-1-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[3-(4-acetamidophenyl)-4,6,7-trihydroxy-5-oxocyclohepta-1,3,6-trien-1-yl]phenyl]acetamide is CC(=O)Nc1ccc(-c2cc(-c3ccc(NC(C)=O)cc3)c(O)c(=O)c(O)c2O)cc1.
What is the InChIKey of N-[4-[3-(4-acetamidophenyl)-4,6,7-trihydroxy-5-oxocyclohepta-1,3,6-trien-1-yl]phenyl]acetamide?
The InChIKey is XMGTUXMKWCDHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O6/c1-12(26)24-16-7-3-14(4-8-16)18-11-19(21(29)23(31)22(30)20(18)28)15-5-9-17(10-6-15)25-13(2)27/h3-11H,1-2H3,(H,24,26)(H,25,27)(H3,28,29,30,31).
What are the key properties of N-[4-[3-(4-acetamidophenyl)-4,6,7-trihydroxy-5-oxocyclohepta-1,3,6-trien-1-yl]phenyl]acetamide?
N-[4-[3-(4-acetamidophenyl)-4,6,7-trihydroxy-5-oxocyclohepta-1,3,6-trien-1-yl]phenyl]acetamide has a molecular weight of 420.42 g/mol, XLogP of 3.41, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(4-acetamidophenyl)-4,6,7-trihydroxy-5-oxocyclohepta-1,3,6-trien-1-yl]phenyl]acetamide is sourced from PubChem (CID 122181224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).