3-[[1-[2,6-bis(4-chlorophenyl)oxan-4-yl]triazol-4-yl]methoxy]-2-(4-chlorophenyl)chromen-4-one

C35H26Cl3N3O4 — CID 90680734

IUPAC3-[[1-[2,6-bis(4-chlorophenyl)oxan-4-yl]triazol-4-yl]methoxy]-2-(4-chlorophenyl)chromen-4-one
SMILESO=c1c(OCc2cn(C3CC(c4ccc(Cl)cc4)OC(c4ccc(Cl)cc4)C3)nn2)c(-c2ccc(Cl)cc2)oc2ccccc12
InChIInChI=1S/C35H26Cl3N3O4/c36-24-11-5-21(6-12-24)31-17-28(18-32(44-31)22-7-13-25(37)14-8-22)41-19-27(39-40-41)20-43-35-33(42)29-3-1-2-4-30(29)45-34(35)23-9-15-26(38)16-10-23/h1-16,19,28,31-32H,17-18,20H2
InChIKeyNFVFTEAKTXCHSF-UHFFFAOYSA-N
MW658.97 g/mol
LogP9.42
Rot. Bonds7

About 3-[[1-[2,6-bis(4-chlorophenyl)oxan-4-yl]triazol-4-yl]methoxy]-2-(4-chlorophenyl)chromen-4-one

3-[[1-[2,6-bis(4-chlorophenyl)oxan-4-yl]triazol-4-yl]methoxy]-2-(4-chlorophenyl)chromen-4-one (PubChem CID 90680734) has the molecular formula C35H26Cl3N3O4 and a molecular weight of 658.97 g/mol. Its IUPAC name is 3-[[1-[2,6-bis(4-chlorophenyl)oxan-4-yl]triazol-4-yl]methoxy]-2-(4-chlorophenyl)chromen-4-one.

Molecular Properties

Compound Name3-[[1-[2,6-bis(4-chlorophenyl)oxan-4-yl]triazol-4-yl]methoxy]-2-(4-chlorophenyl)chromen-4-one
PubChem CID90680734
Molecular FormulaC35H26Cl3N3O4
Molecular Weight658.97 g/mol
Exact Mass657.10
IUPAC Name3-[[1-[2,6-bis(4-chlorophenyl)oxan-4-yl]triazol-4-yl]methoxy]-2-(4-chlorophenyl)chromen-4-one
SMILESO=c1c(OCc2cn(C3CC(c4ccc(Cl)cc4)OC(c4ccc(Cl)cc4)C3)nn2)c(-c2ccc(Cl)cc2)oc2ccccc12
InChIInChI=1S/C35H26Cl3N3O4/c36-24-11-5-21(6-12-24)31-17-28(18-32(44-31)22-7-13-25(37)14-8-22)41-19-27(39-40-41)20-43-35-33(42)29-3-1-2-4-30(29)45-34(35)23-9-15-26(38)16-10-23/h1-16,19,28,31-32H,17-18,20H2
InChIKeyNFVFTEAKTXCHSF-UHFFFAOYSA-N
XLogP9.42
TPSA79.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.97
LogP ≤ 59.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[2,6-bis(4-chlorophenyl)oxan-4-yl]triazol-4-yl]methoxy]-2-(4-chlorophenyl)chromen-4-one?
The IUPAC name of 3-[[1-[2,6-bis(4-chlorophenyl)oxan-4-yl]triazol-4-yl]methoxy]-2-(4-chlorophenyl)chromen-4-one (CID 90680734) is 3-[[1-[2,6-bis(4-chlorophenyl)oxan-4-yl]triazol-4-yl]methoxy]-2-(4-chlorophenyl)chromen-4-one.
What is the SMILES notation for 3-[[1-[2,6-bis(4-chlorophenyl)oxan-4-yl]triazol-4-yl]methoxy]-2-(4-chlorophenyl)chromen-4-one?
The canonical SMILES for 3-[[1-[2,6-bis(4-chlorophenyl)oxan-4-yl]triazol-4-yl]methoxy]-2-(4-chlorophenyl)chromen-4-one is O=c1c(OCc2cn(C3CC(c4ccc(Cl)cc4)OC(c4ccc(Cl)cc4)C3)nn2)c(-c2ccc(Cl)cc2)oc2ccccc12.
What is the InChIKey of 3-[[1-[2,6-bis(4-chlorophenyl)oxan-4-yl]triazol-4-yl]methoxy]-2-(4-chlorophenyl)chromen-4-one?
The InChIKey is NFVFTEAKTXCHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26Cl3N3O4/c36-24-11-5-21(6-12-24)31-17-28(18-32(44-31)22-7-13-25(37)14-8-22)41-19-27(39-40-41)20-43-35-33(42)29-3-1-2-4-30(29)45-34(35)23-9-15-26(38)16-10-23/h1-16,19,28,31-32H,17-18,20H2.
What are the key properties of 3-[[1-[2,6-bis(4-chlorophenyl)oxan-4-yl]triazol-4-yl]methoxy]-2-(4-chlorophenyl)chromen-4-one?
3-[[1-[2,6-bis(4-chlorophenyl)oxan-4-yl]triazol-4-yl]methoxy]-2-(4-chlorophenyl)chromen-4-one has a molecular weight of 658.97 g/mol, XLogP of 9.42, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[2,6-bis(4-chlorophenyl)oxan-4-yl]triazol-4-yl]methoxy]-2-(4-chlorophenyl)chromen-4-one is sourced from PubChem (CID 90680734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).