4-(3-fluorophenyl)-7-[[4-(1-hydroxypentyl)triazol-1-yl]methyl]chromen-2-one

C23H22FN3O3 — CID 87754191

IUPAC4-(3-fluorophenyl)-7-[[4-(1-hydroxypentyl)triazol-1-yl]methyl]chromen-2-one
SMILESCCCCC(O)c1cn(Cc2ccc3c(-c4cccc(F)c4)cc(=O)oc3c2)nn1
InChIInChI=1S/C23H22FN3O3/c1-2-3-7-21(28)20-14-27(26-25-20)13-15-8-9-18-19(12-23(29)30-22(18)10-15)16-5-4-6-17(24)11-16/h4-6,8-12,14,21,28H,2-3,7,13H2,1H3
InChIKeyBEQRCDNWBGGWMC-UHFFFAOYSA-N
MW407.45 g/mol
LogP4.46
Rot. Bonds7

About 4-(3-fluorophenyl)-7-[[4-(1-hydroxypentyl)triazol-1-yl]methyl]chromen-2-one

4-(3-fluorophenyl)-7-[[4-(1-hydroxypentyl)triazol-1-yl]methyl]chromen-2-one (PubChem CID 87754191) has the molecular formula C23H22FN3O3 and a molecular weight of 407.45 g/mol. Its IUPAC name is 4-(3-fluorophenyl)-7-[[4-(1-hydroxypentyl)triazol-1-yl]methyl]chromen-2-one.

Molecular Properties

Compound Name4-(3-fluorophenyl)-7-[[4-(1-hydroxypentyl)triazol-1-yl]methyl]chromen-2-one
PubChem CID87754191
Molecular FormulaC23H22FN3O3
Molecular Weight407.45 g/mol
Exact Mass407.16
IUPAC Name4-(3-fluorophenyl)-7-[[4-(1-hydroxypentyl)triazol-1-yl]methyl]chromen-2-one
SMILESCCCCC(O)c1cn(Cc2ccc3c(-c4cccc(F)c4)cc(=O)oc3c2)nn1
InChIInChI=1S/C23H22FN3O3/c1-2-3-7-21(28)20-14-27(26-25-20)13-15-8-9-18-19(12-23(29)30-22(18)10-15)16-5-4-6-17(24)11-16/h4-6,8-12,14,21,28H,2-3,7,13H2,1H3
InChIKeyBEQRCDNWBGGWMC-UHFFFAOYSA-N
XLogP4.46
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluorophenyl)-7-[[4-(1-hydroxypentyl)triazol-1-yl]methyl]chromen-2-one?
The IUPAC name of 4-(3-fluorophenyl)-7-[[4-(1-hydroxypentyl)triazol-1-yl]methyl]chromen-2-one (CID 87754191) is 4-(3-fluorophenyl)-7-[[4-(1-hydroxypentyl)triazol-1-yl]methyl]chromen-2-one.
What is the SMILES notation for 4-(3-fluorophenyl)-7-[[4-(1-hydroxypentyl)triazol-1-yl]methyl]chromen-2-one?
The canonical SMILES for 4-(3-fluorophenyl)-7-[[4-(1-hydroxypentyl)triazol-1-yl]methyl]chromen-2-one is CCCCC(O)c1cn(Cc2ccc3c(-c4cccc(F)c4)cc(=O)oc3c2)nn1.
What is the InChIKey of 4-(3-fluorophenyl)-7-[[4-(1-hydroxypentyl)triazol-1-yl]methyl]chromen-2-one?
The InChIKey is BEQRCDNWBGGWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O3/c1-2-3-7-21(28)20-14-27(26-25-20)13-15-8-9-18-19(12-23(29)30-22(18)10-15)16-5-4-6-17(24)11-16/h4-6,8-12,14,21,28H,2-3,7,13H2,1H3.
What are the key properties of 4-(3-fluorophenyl)-7-[[4-(1-hydroxypentyl)triazol-1-yl]methyl]chromen-2-one?
4-(3-fluorophenyl)-7-[[4-(1-hydroxypentyl)triazol-1-yl]methyl]chromen-2-one has a molecular weight of 407.45 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluorophenyl)-7-[[4-(1-hydroxypentyl)triazol-1-yl]methyl]chromen-2-one is sourced from PubChem (CID 87754191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).