N-(4-acetamidophenyl)-2-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetamide

C27H26N2O5 — CID 71584255

IUPACN-(4-acetamidophenyl)-2-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetamide
SMILESCC(=O)Nc1ccc(NC(=O)Cc2c(C)c3cc4c5c(oc4c(C)c3oc2=O)CCCC5)cc1
InChIInChI=1S/C27H26N2O5/c1-14-20-12-22-19-6-4-5-7-23(19)33-26(22)15(2)25(20)34-27(32)21(14)13-24(31)29-18-10-8-17(9-11-18)28-16(3)30/h8-12H,4-7,13H2,1-3H3,(H,28,30)(H,29,31)
InChIKeyXITHGQUJCLFFJU-UHFFFAOYSA-N
MW458.51 g/mol
LogP5.17
Rot. Bonds4

About N-(4-acetamidophenyl)-2-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetamide

N-(4-acetamidophenyl)-2-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetamide (PubChem CID 71584255) has the molecular formula C27H26N2O5 and a molecular weight of 458.51 g/mol. Its IUPAC name is N-(4-acetamidophenyl)-2-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetamide.

Molecular Properties

Compound NameN-(4-acetamidophenyl)-2-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetamide
PubChem CID71584255
Molecular FormulaC27H26N2O5
Molecular Weight458.51 g/mol
Exact Mass458.18
IUPAC NameN-(4-acetamidophenyl)-2-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetamide
SMILESCC(=O)Nc1ccc(NC(=O)Cc2c(C)c3cc4c5c(oc4c(C)c3oc2=O)CCCC5)cc1
InChIInChI=1S/C27H26N2O5/c1-14-20-12-22-19-6-4-5-7-23(19)33-26(22)15(2)25(20)34-27(32)21(14)13-24(31)29-18-10-8-17(9-11-18)28-16(3)30/h8-12H,4-7,13H2,1-3H3,(H,28,30)(H,29,31)
InChIKeyXITHGQUJCLFFJU-UHFFFAOYSA-N
XLogP5.17
TPSA101.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.51
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-acetamidophenyl)-2-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetamide?
The IUPAC name of N-(4-acetamidophenyl)-2-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetamide (CID 71584255) is N-(4-acetamidophenyl)-2-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetamide.
What is the SMILES notation for N-(4-acetamidophenyl)-2-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetamide?
The canonical SMILES for N-(4-acetamidophenyl)-2-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetamide is CC(=O)Nc1ccc(NC(=O)Cc2c(C)c3cc4c5c(oc4c(C)c3oc2=O)CCCC5)cc1.
What is the InChIKey of N-(4-acetamidophenyl)-2-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetamide?
The InChIKey is XITHGQUJCLFFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O5/c1-14-20-12-22-19-6-4-5-7-23(19)33-26(22)15(2)25(20)34-27(32)21(14)13-24(31)29-18-10-8-17(9-11-18)28-16(3)30/h8-12H,4-7,13H2,1-3H3,(H,28,30)(H,29,31).
What are the key properties of N-(4-acetamidophenyl)-2-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetamide?
N-(4-acetamidophenyl)-2-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetamide has a molecular weight of 458.51 g/mol, XLogP of 5.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamidophenyl)-2-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetamide is sourced from PubChem (CID 71584255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).