2-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[(4-methylphenyl)methyl]acetamide

C26H27NO4 — CID 23606134

IUPAC2-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)Cc2c(C)c3cc4c(C(C)(C)C)coc4cc3oc2=O)cc1
InChIInChI=1S/C26H27NO4/c1-15-6-8-17(9-7-15)13-27-24(28)11-19-16(2)18-10-20-21(26(3,4)5)14-30-22(20)12-23(18)31-25(19)29/h6-10,12,14H,11,13H2,1-5H3,(H,27,28)
InChIKeyHEXXXDXNBIBNPP-UHFFFAOYSA-N
MW417.51 g/mol
LogP5.31
Rot. Bonds4

About 2-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[(4-methylphenyl)methyl]acetamide

2-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[(4-methylphenyl)methyl]acetamide (PubChem CID 23606134) has the molecular formula C26H27NO4 and a molecular weight of 417.51 g/mol. Its IUPAC name is 2-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[(4-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[(4-methylphenyl)methyl]acetamide
PubChem CID23606134
Molecular FormulaC26H27NO4
Molecular Weight417.51 g/mol
Exact Mass417.19
IUPAC Name2-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)Cc2c(C)c3cc4c(C(C)(C)C)coc4cc3oc2=O)cc1
InChIInChI=1S/C26H27NO4/c1-15-6-8-17(9-7-15)13-27-24(28)11-19-16(2)18-10-20-21(26(3,4)5)14-30-22(20)12-23(18)31-25(19)29/h6-10,12,14H,11,13H2,1-5H3,(H,27,28)
InChIKeyHEXXXDXNBIBNPP-UHFFFAOYSA-N
XLogP5.31
TPSA72.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.51
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[(4-chlorophenyl)methyl]propanamide
CID 23606120
2-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[2-(2-fluorophenyl)ethyl]acetamide
CID 23606139
3-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[(3-chlorophenyl)methyl]propanamide
CID 23606121
3-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-(3-hydroxypropyl)propanamide
CID 4973345
3-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-(pyridin-2-ylmethyl)propanamide
CID 4898417
2-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 4837362
3-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[3-(dimethylamino)propyl]propanamide
CID 4871010
2-[3-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]butanoic acid
CID 3753115
2-(3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 4870604
2-[3-(4-fluorophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]-N-(3-hydroxypropyl)acetamide
CID 4973000
2-[3-(4-chlorophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]-N-(3-hydroxypropyl)acetamide
CID 4870282
2-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 6229318

Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[(4-methylphenyl)methyl]acetamide?
The IUPAC name of 2-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[(4-methylphenyl)methyl]acetamide (CID 23606134) is 2-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[(4-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[(4-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[(4-methylphenyl)methyl]acetamide is Cc1ccc(CNC(=O)Cc2c(C)c3cc4c(C(C)(C)C)coc4cc3oc2=O)cc1.
What is the InChIKey of 2-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[(4-methylphenyl)methyl]acetamide?
The InChIKey is HEXXXDXNBIBNPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO4/c1-15-6-8-17(9-7-15)13-27-24(28)11-19-16(2)18-10-20-21(26(3,4)5)14-30-22(20)12-23(18)31-25(19)29/h6-10,12,14H,11,13H2,1-5H3,(H,27,28).
What are the key properties of 2-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[(4-methylphenyl)methyl]acetamide?
2-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[(4-methylphenyl)methyl]acetamide has a molecular weight of 417.51 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[(4-methylphenyl)methyl]acetamide is sourced from PubChem (CID 23606134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).