N-[2-(4-fluorophenyl)ethyl]-2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetamide

C24H22FNO4 — CID 4914330

IUPACN-[2-(4-fluorophenyl)ethyl]-2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetamide
SMILESCc1oc2cc3oc(=O)c(CC(=O)NCCc4ccc(F)cc4)c(C)c3cc2c1C
InChIInChI=1S/C24H22FNO4/c1-13-15(3)29-21-12-22-19(10-18(13)21)14(2)20(24(28)30-22)11-23(27)26-9-8-16-4-6-17(25)7-5-16/h4-7,10,12H,8-9,11H2,1-3H3,(H,26,27)
InChIKeyZTUFBRHHPQLZKQ-UHFFFAOYSA-N
MW407.44 g/mol
LogP4.50
Rot. Bonds5

About N-[2-(4-fluorophenyl)ethyl]-2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetamide

N-[2-(4-fluorophenyl)ethyl]-2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetamide (PubChem CID 4914330) has the molecular formula C24H22FNO4 and a molecular weight of 407.44 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)ethyl]-2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetamide.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)ethyl]-2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetamide
PubChem CID4914330
Molecular FormulaC24H22FNO4
Molecular Weight407.44 g/mol
Exact Mass407.15
IUPAC NameN-[2-(4-fluorophenyl)ethyl]-2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetamide
SMILESCc1oc2cc3oc(=O)c(CC(=O)NCCc4ccc(F)cc4)c(C)c3cc2c1C
InChIInChI=1S/C24H22FNO4/c1-13-15(3)29-21-12-22-19(10-18(13)21)14(2)20(24(28)30-22)11-23(27)26-9-8-16-4-6-17(25)7-5-16/h4-7,10,12H,8-9,11H2,1-3H3,(H,26,27)
InChIKeyZTUFBRHHPQLZKQ-UHFFFAOYSA-N
XLogP4.50
TPSA72.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 54.50
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

2-[3-(4-fluorophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]-N-(3-hydroxypropyl)acetamide
CID 4973000
2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-(2-phenylethyl)acetamide
CID 6229314
2-(6-chloro-7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 4914071
N-(3-hydroxypropyl)-3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide
CID 4966618
N-(oxolan-2-ylmethyl)-2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetamide
CID 4839490
N-[(4-fluorophenyl)methyl]-3-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide
CID 23606081
N-(3-imidazol-1-ylpropyl)-2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetamide
CID 4966920
3-(4-chlorophenyl)-2-[[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]propanoic acid
CID 5122056
2-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[2-(2-fluorophenyl)ethyl]acetamide
CID 23606139
2-[[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]butanoic acid
CID 3836885
N-[2-(2-fluorophenyl)ethyl]-2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetamide
CID 6229285
2-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide
CID 4975363

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)ethyl]-2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetamide?
The IUPAC name of N-[2-(4-fluorophenyl)ethyl]-2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetamide (CID 4914330) is N-[2-(4-fluorophenyl)ethyl]-2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetamide.
What is the SMILES notation for N-[2-(4-fluorophenyl)ethyl]-2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetamide?
The canonical SMILES for N-[2-(4-fluorophenyl)ethyl]-2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetamide is Cc1oc2cc3oc(=O)c(CC(=O)NCCc4ccc(F)cc4)c(C)c3cc2c1C.
What is the InChIKey of N-[2-(4-fluorophenyl)ethyl]-2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetamide?
The InChIKey is ZTUFBRHHPQLZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FNO4/c1-13-15(3)29-21-12-22-19(10-18(13)21)14(2)20(24(28)30-22)11-23(27)26-9-8-16-4-6-17(25)7-5-16/h4-7,10,12H,8-9,11H2,1-3H3,(H,26,27).
What are the key properties of N-[2-(4-fluorophenyl)ethyl]-2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetamide?
N-[2-(4-fluorophenyl)ethyl]-2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetamide has a molecular weight of 407.44 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)ethyl]-2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetamide is sourced from PubChem (CID 4914330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).