3-[1-[[2-(4-chlorophenyl)-4-oxochromen-6-yl]methyl]triazol-4-yl]-N-(4-fluorophenyl)propanamide

C27H20ClFN4O3 — CID 123131739

IUPAC3-[1-[[2-(4-chlorophenyl)-4-oxochromen-6-yl]methyl]triazol-4-yl]-N-(4-fluorophenyl)propanamide
SMILESO=C(CCc1cn(Cc2ccc3oc(-c4ccc(Cl)cc4)cc(=O)c3c2)nn1)Nc1ccc(F)cc1
InChIInChI=1S/C27H20ClFN4O3/c28-19-4-2-18(3-5-19)26-14-24(34)23-13-17(1-11-25(23)36-26)15-33-16-22(31-32-33)10-12-27(35)30-21-8-6-20(29)7-9-21/h1-9,11,13-14,16H,10,12,15H2,(H,30,35)
InChIKeyIOYPWVDSGKUZTM-UHFFFAOYSA-N
MW502.93 g/mol
LogP5.46
Rot. Bonds7

About 3-[1-[[2-(4-chlorophenyl)-4-oxochromen-6-yl]methyl]triazol-4-yl]-N-(4-fluorophenyl)propanamide

3-[1-[[2-(4-chlorophenyl)-4-oxochromen-6-yl]methyl]triazol-4-yl]-N-(4-fluorophenyl)propanamide (PubChem CID 123131739) has the molecular formula C27H20ClFN4O3 and a molecular weight of 502.93 g/mol. Its IUPAC name is 3-[1-[[2-(4-chlorophenyl)-4-oxochromen-6-yl]methyl]triazol-4-yl]-N-(4-fluorophenyl)propanamide.

Molecular Properties

Compound Name3-[1-[[2-(4-chlorophenyl)-4-oxochromen-6-yl]methyl]triazol-4-yl]-N-(4-fluorophenyl)propanamide
PubChem CID123131739
Molecular FormulaC27H20ClFN4O3
Molecular Weight502.93 g/mol
Exact Mass502.12
IUPAC Name3-[1-[[2-(4-chlorophenyl)-4-oxochromen-6-yl]methyl]triazol-4-yl]-N-(4-fluorophenyl)propanamide
SMILESO=C(CCc1cn(Cc2ccc3oc(-c4ccc(Cl)cc4)cc(=O)c3c2)nn1)Nc1ccc(F)cc1
InChIInChI=1S/C27H20ClFN4O3/c28-19-4-2-18(3-5-19)26-14-24(34)23-13-17(1-11-25(23)36-26)15-33-16-22(31-32-33)10-12-27(35)30-21-8-6-20(29)7-9-21/h1-9,11,13-14,16H,10,12,15H2,(H,30,35)
InChIKeyIOYPWVDSGKUZTM-UHFFFAOYSA-N
XLogP5.46
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.93
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[2-(4-chlorophenyl)-4-oxochromen-6-yl]methyl]triazol-4-yl]-N-(4-fluorophenyl)propanamide?
The IUPAC name of 3-[1-[[2-(4-chlorophenyl)-4-oxochromen-6-yl]methyl]triazol-4-yl]-N-(4-fluorophenyl)propanamide (CID 123131739) is 3-[1-[[2-(4-chlorophenyl)-4-oxochromen-6-yl]methyl]triazol-4-yl]-N-(4-fluorophenyl)propanamide.
What is the SMILES notation for 3-[1-[[2-(4-chlorophenyl)-4-oxochromen-6-yl]methyl]triazol-4-yl]-N-(4-fluorophenyl)propanamide?
The canonical SMILES for 3-[1-[[2-(4-chlorophenyl)-4-oxochromen-6-yl]methyl]triazol-4-yl]-N-(4-fluorophenyl)propanamide is O=C(CCc1cn(Cc2ccc3oc(-c4ccc(Cl)cc4)cc(=O)c3c2)nn1)Nc1ccc(F)cc1.
What is the InChIKey of 3-[1-[[2-(4-chlorophenyl)-4-oxochromen-6-yl]methyl]triazol-4-yl]-N-(4-fluorophenyl)propanamide?
The InChIKey is IOYPWVDSGKUZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClFN4O3/c28-19-4-2-18(3-5-19)26-14-24(34)23-13-17(1-11-25(23)36-26)15-33-16-22(31-32-33)10-12-27(35)30-21-8-6-20(29)7-9-21/h1-9,11,13-14,16H,10,12,15H2,(H,30,35).
What are the key properties of 3-[1-[[2-(4-chlorophenyl)-4-oxochromen-6-yl]methyl]triazol-4-yl]-N-(4-fluorophenyl)propanamide?
3-[1-[[2-(4-chlorophenyl)-4-oxochromen-6-yl]methyl]triazol-4-yl]-N-(4-fluorophenyl)propanamide has a molecular weight of 502.93 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[2-(4-chlorophenyl)-4-oxochromen-6-yl]methyl]triazol-4-yl]-N-(4-fluorophenyl)propanamide is sourced from PubChem (CID 123131739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).