7-methyl-4-[[4-[[4-[[1-[(7-methyl-2-oxochromen-4-yl)methyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]methyl]chromen-2-one

C34H28N6O6 — CID 127036680

IUPAC7-methyl-4-[[4-[[4-[[1-[(7-methyl-2-oxochromen-4-yl)methyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]methyl]chromen-2-one
SMILESCc1ccc2c(Cn3cc(COc4ccc(OCc5cn(Cc6cc(=O)oc7cc(C)ccc67)nn5)cc4)nn3)cc(=O)oc2c1
InChIInChI=1S/C34H28N6O6/c1-21-3-9-29-23(13-33(41)45-31(29)11-21)15-39-17-25(35-37-39)19-43-27-5-7-28(8-6-27)44-20-26-18-40(38-36-26)16-24-14-34(42)46-32-12-22(2)4-10-30(24)32/h3-14,17-18H,15-16,19-20H2,1-2H3
InChIKeyVYYQUUJQHDBXNW-UHFFFAOYSA-N
MW616.63 g/mol
LogP4.95
Rot. Bonds10

About 7-methyl-4-[[4-[[4-[[1-[(7-methyl-2-oxochromen-4-yl)methyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]methyl]chromen-2-one

7-methyl-4-[[4-[[4-[[1-[(7-methyl-2-oxochromen-4-yl)methyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]methyl]chromen-2-one (PubChem CID 127036680) has the molecular formula C34H28N6O6 and a molecular weight of 616.63 g/mol. Its IUPAC name is 7-methyl-4-[[4-[[4-[[1-[(7-methyl-2-oxochromen-4-yl)methyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]methyl]chromen-2-one.

Molecular Properties

Compound Name7-methyl-4-[[4-[[4-[[1-[(7-methyl-2-oxochromen-4-yl)methyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]methyl]chromen-2-one
PubChem CID127036680
Molecular FormulaC34H28N6O6
Molecular Weight616.63 g/mol
Exact Mass616.21
IUPAC Name7-methyl-4-[[4-[[4-[[1-[(7-methyl-2-oxochromen-4-yl)methyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]methyl]chromen-2-one
SMILESCc1ccc2c(Cn3cc(COc4ccc(OCc5cn(Cc6cc(=O)oc7cc(C)ccc67)nn5)cc4)nn3)cc(=O)oc2c1
InChIInChI=1S/C34H28N6O6/c1-21-3-9-29-23(13-33(41)45-31(29)11-21)15-39-17-25(35-37-39)19-43-27-5-7-28(8-6-27)44-20-26-18-40(38-36-26)16-24-14-34(42)46-32-12-22(2)4-10-30(24)32/h3-14,17-18H,15-16,19-20H2,1-2H3
InChIKeyVYYQUUJQHDBXNW-UHFFFAOYSA-N
XLogP4.95
TPSA140.30 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.63
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 7-methyl-4-[[4-[[4-[[1-[(7-methyl-2-oxochromen-4-yl)methyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]methyl]chromen-2-one with MolForge

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Launch Full Analysis

Related Compounds

(1-(3-Methoxybenzyl)-1H-1,2,3-triazol-4-yl)methyl 2-(2-oxo-2H-chromen-4-yloxy)acetate (8d)
CID 118796594
4-[4-[(4-Fluorophenoxy)methyl]triazol-1-yl]-6-methoxychromen-2-one
CID 76310669
4-[4-[(4-Fluorophenoxy)methyl]triazol-1-yl]-6-hydroxychromen-2-one
CID 76314298
(1-(4-Methylbenzyl)-1H-1,2,3-triazol-4-yl)methyl 2-(2-oxo-2H-chromen-4-yloxy)acetate (8g)
CID 118796597
1-[[4-[(4-Methyl-2-oxo-chromen-7-yl)oxymethyl]triazol-1-yl]methyl]benzo[f]chromen-3-one
CID 66572717
6-(2-Morpholin-4-ylethoxy)-4-[4-(phenoxymethyl)triazol-1-yl]chromen-2-one
CID 76317868
6-Hydroxy-4-[4-(phenoxymethyl)triazol-1-yl]chromen-2-one
CID 76325184
6-[(1-Phenyltriazol-4-yl)methoxy]chromen-2-one
CID 118709902
6-[[1-(4-Methoxyphenyl)triazol-4-yl]methoxy]chromen-2-one
CID 118709903
6-[[1-(2-Methoxyphenyl)triazol-4-yl]methoxy]chromen-2-one
CID 118709911
6-Bromo-4-[[4-[(4-methoxyphenoxy)methyl]triazol-1-yl]methyl]chromen-2-one
CID 127034980
4-[[4-[(4-Bromophenoxy)methyl]triazol-1-yl]methyl]-6-methoxychromen-2-one
CID 127034981

Frequently Asked Questions

What is the IUPAC name of 7-methyl-4-[[4-[[4-[[1-[(7-methyl-2-oxochromen-4-yl)methyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]methyl]chromen-2-one?
The IUPAC name of 7-methyl-4-[[4-[[4-[[1-[(7-methyl-2-oxochromen-4-yl)methyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]methyl]chromen-2-one (CID 127036680) is 7-methyl-4-[[4-[[4-[[1-[(7-methyl-2-oxochromen-4-yl)methyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]methyl]chromen-2-one.
What is the SMILES notation for 7-methyl-4-[[4-[[4-[[1-[(7-methyl-2-oxochromen-4-yl)methyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]methyl]chromen-2-one?
The canonical SMILES for 7-methyl-4-[[4-[[4-[[1-[(7-methyl-2-oxochromen-4-yl)methyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]methyl]chromen-2-one is Cc1ccc2c(Cn3cc(COc4ccc(OCc5cn(Cc6cc(=O)oc7cc(C)ccc67)nn5)cc4)nn3)cc(=O)oc2c1.
What is the InChIKey of 7-methyl-4-[[4-[[4-[[1-[(7-methyl-2-oxochromen-4-yl)methyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]methyl]chromen-2-one?
The InChIKey is VYYQUUJQHDBXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N6O6/c1-21-3-9-29-23(13-33(41)45-31(29)11-21)15-39-17-25(35-37-39)19-43-27-5-7-28(8-6-27)44-20-26-18-40(38-36-26)16-24-14-34(42)46-32-12-22(2)4-10-30(24)32/h3-14,17-18H,15-16,19-20H2,1-2H3.
What are the key properties of 7-methyl-4-[[4-[[4-[[1-[(7-methyl-2-oxochromen-4-yl)methyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]methyl]chromen-2-one?
7-methyl-4-[[4-[[4-[[1-[(7-methyl-2-oxochromen-4-yl)methyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]methyl]chromen-2-one has a molecular weight of 616.63 g/mol, XLogP of 4.95, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-4-[[4-[[4-[[1-[(7-methyl-2-oxochromen-4-yl)methyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]methyl]chromen-2-one is sourced from PubChem (CID 127036680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).