4-chloro-N-[[1-[[2-(4-chlorophenyl)-4-oxochromen-6-yl]methyl]triazol-4-yl]methyl]benzamide

C26H18Cl2N4O3 — CID 123131736

IUPAC4-chloro-N-[[1-[[2-(4-chlorophenyl)-4-oxochromen-6-yl]methyl]triazol-4-yl]methyl]benzamide
SMILESO=C(NCc1cn(Cc2ccc3oc(-c4ccc(Cl)cc4)cc(=O)c3c2)nn1)c1ccc(Cl)cc1
InChIInChI=1S/C26H18Cl2N4O3/c27-19-6-2-17(3-7-19)25-12-23(33)22-11-16(1-10-24(22)35-25)14-32-15-21(30-31-32)13-29-26(34)18-4-8-20(28)9-5-18/h1-12,15H,13-14H2,(H,29,34)
InChIKeyBWICGQRKKZANRZ-UHFFFAOYSA-N
MW505.36 g/mol
LogP5.34
Rot. Bonds6

About 4-chloro-N-[[1-[[2-(4-chlorophenyl)-4-oxochromen-6-yl]methyl]triazol-4-yl]methyl]benzamide

4-chloro-N-[[1-[[2-(4-chlorophenyl)-4-oxochromen-6-yl]methyl]triazol-4-yl]methyl]benzamide (PubChem CID 123131736) has the molecular formula C26H18Cl2N4O3 and a molecular weight of 505.36 g/mol. Its IUPAC name is 4-chloro-N-[[1-[[2-(4-chlorophenyl)-4-oxochromen-6-yl]methyl]triazol-4-yl]methyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[[1-[[2-(4-chlorophenyl)-4-oxochromen-6-yl]methyl]triazol-4-yl]methyl]benzamide
PubChem CID123131736
Molecular FormulaC26H18Cl2N4O3
Molecular Weight505.36 g/mol
Exact Mass504.08
IUPAC Name4-chloro-N-[[1-[[2-(4-chlorophenyl)-4-oxochromen-6-yl]methyl]triazol-4-yl]methyl]benzamide
SMILESO=C(NCc1cn(Cc2ccc3oc(-c4ccc(Cl)cc4)cc(=O)c3c2)nn1)c1ccc(Cl)cc1
InChIInChI=1S/C26H18Cl2N4O3/c27-19-6-2-17(3-7-19)25-12-23(33)22-11-16(1-10-24(22)35-25)14-32-15-21(30-31-32)13-29-26(34)18-4-8-20(28)9-5-18/h1-12,15H,13-14H2,(H,29,34)
InChIKeyBWICGQRKKZANRZ-UHFFFAOYSA-N
XLogP5.34
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.36
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[1-[[2-(4-chlorophenyl)-4-oxochromen-6-yl]methyl]triazol-4-yl]methyl]benzamide?
The IUPAC name of 4-chloro-N-[[1-[[2-(4-chlorophenyl)-4-oxochromen-6-yl]methyl]triazol-4-yl]methyl]benzamide (CID 123131736) is 4-chloro-N-[[1-[[2-(4-chlorophenyl)-4-oxochromen-6-yl]methyl]triazol-4-yl]methyl]benzamide.
What is the SMILES notation for 4-chloro-N-[[1-[[2-(4-chlorophenyl)-4-oxochromen-6-yl]methyl]triazol-4-yl]methyl]benzamide?
The canonical SMILES for 4-chloro-N-[[1-[[2-(4-chlorophenyl)-4-oxochromen-6-yl]methyl]triazol-4-yl]methyl]benzamide is O=C(NCc1cn(Cc2ccc3oc(-c4ccc(Cl)cc4)cc(=O)c3c2)nn1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[[1-[[2-(4-chlorophenyl)-4-oxochromen-6-yl]methyl]triazol-4-yl]methyl]benzamide?
The InChIKey is BWICGQRKKZANRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18Cl2N4O3/c27-19-6-2-17(3-7-19)25-12-23(33)22-11-16(1-10-24(22)35-25)14-32-15-21(30-31-32)13-29-26(34)18-4-8-20(28)9-5-18/h1-12,15H,13-14H2,(H,29,34).
What are the key properties of 4-chloro-N-[[1-[[2-(4-chlorophenyl)-4-oxochromen-6-yl]methyl]triazol-4-yl]methyl]benzamide?
4-chloro-N-[[1-[[2-(4-chlorophenyl)-4-oxochromen-6-yl]methyl]triazol-4-yl]methyl]benzamide has a molecular weight of 505.36 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[1-[[2-(4-chlorophenyl)-4-oxochromen-6-yl]methyl]triazol-4-yl]methyl]benzamide is sourced from PubChem (CID 123131736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).