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

C26H26FNO4 — CID 23606139

IUPAC2-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[2-(2-fluorophenyl)ethyl]acetamide
SMILESCc1c(CC(=O)NCCc2ccccc2F)c(=O)oc2cc3occ(C(C)(C)C)c3cc12
InChIInChI=1S/C26H26FNO4/c1-15-17-11-19-20(26(2,3)4)14-31-22(19)13-23(17)32-25(30)18(15)12-24(29)28-10-9-16-7-5-6-8-21(16)27/h5-8,11,13-14H,9-10,12H2,1-4H3,(H,28,29)
InChIKeyVGHKZCGXYNQRNX-UHFFFAOYSA-N
MW435.50 g/mol
LogP5.19
Rot. Bonds5

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

2-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[2-(2-fluorophenyl)ethyl]acetamide (PubChem CID 23606139) has the molecular formula C26H26FNO4 and a molecular weight of 435.50 g/mol. Its IUPAC name is 2-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[2-(2-fluorophenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[2-(2-fluorophenyl)ethyl]acetamide
PubChem CID23606139
Molecular FormulaC26H26FNO4
Molecular Weight435.50 g/mol
Exact Mass435.18
IUPAC Name2-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[2-(2-fluorophenyl)ethyl]acetamide
SMILESCc1c(CC(=O)NCCc2ccccc2F)c(=O)oc2cc3occ(C(C)(C)C)c3cc12
InChIInChI=1S/C26H26FNO4/c1-15-17-11-19-20(26(2,3)4)14-31-22(19)13-23(17)32-25(30)18(15)12-24(29)28-10-9-16-7-5-6-8-21(16)27/h5-8,11,13-14H,9-10,12H2,1-4H3,(H,28,29)
InChIKeyVGHKZCGXYNQRNX-UHFFFAOYSA-N
XLogP5.19
TPSA72.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.50
LogP ≤ 55.19
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

N-[2-(2-fluorophenyl)ethyl]-2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetamide
CID 6229285
3-(3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[2-(2-fluorophenyl)ethyl]propanamide
CID 23606111
3-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-(3-hydroxypropyl)propanamide
CID 4973345
2-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[2-(1-methylindol-3-yl)ethyl]acetamide
CID 127253767
2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-[2-(2-fluorophenyl)ethyl]acetamide
CID 6237344
2-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[(3S,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]acetamide
CID 41010435
3-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[(3-chlorophenyl)methyl]propanamide
CID 23606121
2-[3-(4-fluorophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]-N-(3-hydroxypropyl)acetamide
CID 4973000
N-[2-(4-fluorophenyl)ethyl]-2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetamide
CID 4914330
N-[3-(dimethylamino)propyl]-2-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)acetamide
CID 4869285
2-[3-(4-chlorophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]-N-(2-methoxyethyl)acetamide
CID 4974497
2-(3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 23606150

Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[2-(2-fluorophenyl)ethyl]acetamide?
The IUPAC name of 2-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[2-(2-fluorophenyl)ethyl]acetamide (CID 23606139) is 2-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[2-(2-fluorophenyl)ethyl]acetamide.
What is the SMILES notation for 2-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[2-(2-fluorophenyl)ethyl]acetamide?
The canonical SMILES for 2-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[2-(2-fluorophenyl)ethyl]acetamide is Cc1c(CC(=O)NCCc2ccccc2F)c(=O)oc2cc3occ(C(C)(C)C)c3cc12.
What is the InChIKey of 2-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[2-(2-fluorophenyl)ethyl]acetamide?
The InChIKey is VGHKZCGXYNQRNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FNO4/c1-15-17-11-19-20(26(2,3)4)14-31-22(19)13-23(17)32-25(30)18(15)12-24(29)28-10-9-16-7-5-6-8-21(16)27/h5-8,11,13-14H,9-10,12H2,1-4H3,(H,28,29).
What are the key properties of 2-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[2-(2-fluorophenyl)ethyl]acetamide?
2-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[2-(2-fluorophenyl)ethyl]acetamide has a molecular weight of 435.50 g/mol, XLogP of 5.19, 5 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-[2-(2-fluorophenyl)ethyl]acetamide is sourced from PubChem (CID 23606139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).