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

C23H20FNO5 — CID 4973000

IUPAC2-[3-(4-fluorophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]-N-(3-hydroxypropyl)acetamide
SMILESCc1c(CC(=O)NCCCO)c(=O)oc2cc3occ(-c4ccc(F)cc4)c3cc12
InChIInChI=1S/C23H20FNO5/c1-13-16-9-18-19(14-3-5-15(24)6-4-14)12-29-20(18)11-21(16)30-23(28)17(13)10-22(27)25-7-2-8-26/h3-6,9,11-12,26H,2,7-8,10H2,1H3,(H,25,27)
InChIKeyHAIYJOAJVMFIQS-UHFFFAOYSA-N
MW409.41 g/mol
LogP3.69
Rot. Bonds6

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

2-[3-(4-fluorophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]-N-(3-hydroxypropyl)acetamide (PubChem CID 4973000) has the molecular formula C23H20FNO5 and a molecular weight of 409.41 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]-N-(3-hydroxypropyl)acetamide.

Molecular Properties

Compound Name2-[3-(4-fluorophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]-N-(3-hydroxypropyl)acetamide
PubChem CID4973000
Molecular FormulaC23H20FNO5
Molecular Weight409.41 g/mol
Exact Mass409.13
IUPAC Name2-[3-(4-fluorophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]-N-(3-hydroxypropyl)acetamide
SMILESCc1c(CC(=O)NCCCO)c(=O)oc2cc3occ(-c4ccc(F)cc4)c3cc12
InChIInChI=1S/C23H20FNO5/c1-13-16-9-18-19(14-3-5-15(24)6-4-14)12-29-20(18)11-21(16)30-23(28)17(13)10-22(27)25-7-2-8-26/h3-6,9,11-12,26H,2,7-8,10H2,1H3,(H,25,27)
InChIKeyHAIYJOAJVMFIQS-UHFFFAOYSA-N
XLogP3.69
TPSA92.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.41
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]-N-(3-hydroxypropyl)acetamide?
The IUPAC name of 2-[3-(4-fluorophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]-N-(3-hydroxypropyl)acetamide (CID 4973000) is 2-[3-(4-fluorophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]-N-(3-hydroxypropyl)acetamide.
What is the SMILES notation for 2-[3-(4-fluorophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]-N-(3-hydroxypropyl)acetamide?
The canonical SMILES for 2-[3-(4-fluorophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]-N-(3-hydroxypropyl)acetamide is Cc1c(CC(=O)NCCCO)c(=O)oc2cc3occ(-c4ccc(F)cc4)c3cc12.
What is the InChIKey of 2-[3-(4-fluorophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]-N-(3-hydroxypropyl)acetamide?
The InChIKey is HAIYJOAJVMFIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FNO5/c1-13-16-9-18-19(14-3-5-15(24)6-4-14)12-29-20(18)11-21(16)30-23(28)17(13)10-22(27)25-7-2-8-26/h3-6,9,11-12,26H,2,7-8,10H2,1H3,(H,25,27).
What are the key properties of 2-[3-(4-fluorophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]-N-(3-hydroxypropyl)acetamide?
2-[3-(4-fluorophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]-N-(3-hydroxypropyl)acetamide has a molecular weight of 409.41 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluorophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]-N-(3-hydroxypropyl)acetamide is sourced from PubChem (CID 4973000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).