7-[(7-methoxy-2-oxochromen-4-yl)methoxy]-8-(3-methylbutyl)-3-[4-(trifluoromethyl)phenyl]chromen-2-one

C32H27F3O6 — CID 56944404

IUPAC7-[(7-methoxy-2-oxochromen-4-yl)methoxy]-8-(3-methylbutyl)-3-[4-(trifluoromethyl)phenyl]chromen-2-one
SMILESCOc1ccc2c(COc3ccc4cc(-c5ccc(C(F)(F)F)cc5)c(=O)oc4c3CCC(C)C)cc(=O)oc2c1
InChIInChI=1S/C32H27F3O6/c1-18(2)4-11-25-27(39-17-21-15-29(36)40-28-16-23(38-3)10-12-24(21)28)13-7-20-14-26(31(37)41-30(20)25)19-5-8-22(9-6-19)32(33,34)35/h5-10,12-16,18H,4,11,17H2,1-3H3
InChIKeyVCLSIQRHLQNWFG-UHFFFAOYSA-N
MW564.56 g/mol
LogP7.76
Rot. Bonds8

About 7-[(7-methoxy-2-oxochromen-4-yl)methoxy]-8-(3-methylbutyl)-3-[4-(trifluoromethyl)phenyl]chromen-2-one

7-[(7-methoxy-2-oxochromen-4-yl)methoxy]-8-(3-methylbutyl)-3-[4-(trifluoromethyl)phenyl]chromen-2-one (PubChem CID 56944404) has the molecular formula C32H27F3O6 and a molecular weight of 564.56 g/mol. Its IUPAC name is 7-[(7-methoxy-2-oxochromen-4-yl)methoxy]-8-(3-methylbutyl)-3-[4-(trifluoromethyl)phenyl]chromen-2-one.

Molecular Properties

Compound Name7-[(7-methoxy-2-oxochromen-4-yl)methoxy]-8-(3-methylbutyl)-3-[4-(trifluoromethyl)phenyl]chromen-2-one
PubChem CID56944404
Molecular FormulaC32H27F3O6
Molecular Weight564.56 g/mol
Exact Mass564.18
IUPAC Name7-[(7-methoxy-2-oxochromen-4-yl)methoxy]-8-(3-methylbutyl)-3-[4-(trifluoromethyl)phenyl]chromen-2-one
SMILESCOc1ccc2c(COc3ccc4cc(-c5ccc(C(F)(F)F)cc5)c(=O)oc4c3CCC(C)C)cc(=O)oc2c1
InChIInChI=1S/C32H27F3O6/c1-18(2)4-11-25-27(39-17-21-15-29(36)40-28-16-23(38-3)10-12-24(21)28)13-7-20-14-26(31(37)41-30(20)25)19-5-8-22(9-6-19)32(33,34)35/h5-10,12-16,18H,4,11,17H2,1-3H3
InChIKeyVCLSIQRHLQNWFG-UHFFFAOYSA-N
XLogP7.76
TPSA78.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.56
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-[(7-methoxy-2-oxochromen-4-yl)methoxy]-8-(3-methylbutyl)chromen-2-one
CID 56944309
4-[[2-(4-methoxyphenyl)-4-nitrophenoxy]methyl]-7-methylchromen-2-one
CID 7991301
6,7-dimethyl-4-[[4-(trifluoromethyl)phenoxy]methyl]chromen-2-one
CID 7467569
4-[(2-acetyl-4-chlorophenoxy)methyl]-7-methoxychromen-2-one
CID 4998771
(7-methoxy-2-oxochromen-4-yl)methyl 2-methylpropanoate
CID 7782409
(7-methoxy-2-oxochromen-4-yl)methyl-methylazanium
CID 8931836
7-(7-methoxy-2-oxochromen-3-yl)-4-methylchromen-2-one
CID 57040654
4-[(tert-butylamino)methyl]-7-methoxychromen-2-one
CID 27149617
4-[(4-chloro-2-nitrophenoxy)methyl]-7-methoxychromen-2-one
CID 7979890
7-methoxy-4-[[4-(1,3,4-oxadiazol-2-yl)phenoxy]methyl]chromen-2-one
CID 7908166
4-[(3-chlorophenoxy)methyl]-7-methoxychromen-2-one
CID 7818890
4-(iodomethyl)-7-methoxychromen-2-one
CID 129188629

Frequently Asked Questions

What is the IUPAC name of 7-[(7-methoxy-2-oxochromen-4-yl)methoxy]-8-(3-methylbutyl)-3-[4-(trifluoromethyl)phenyl]chromen-2-one?
The IUPAC name of 7-[(7-methoxy-2-oxochromen-4-yl)methoxy]-8-(3-methylbutyl)-3-[4-(trifluoromethyl)phenyl]chromen-2-one (CID 56944404) is 7-[(7-methoxy-2-oxochromen-4-yl)methoxy]-8-(3-methylbutyl)-3-[4-(trifluoromethyl)phenyl]chromen-2-one.
What is the SMILES notation for 7-[(7-methoxy-2-oxochromen-4-yl)methoxy]-8-(3-methylbutyl)-3-[4-(trifluoromethyl)phenyl]chromen-2-one?
The canonical SMILES for 7-[(7-methoxy-2-oxochromen-4-yl)methoxy]-8-(3-methylbutyl)-3-[4-(trifluoromethyl)phenyl]chromen-2-one is COc1ccc2c(COc3ccc4cc(-c5ccc(C(F)(F)F)cc5)c(=O)oc4c3CCC(C)C)cc(=O)oc2c1.
What is the InChIKey of 7-[(7-methoxy-2-oxochromen-4-yl)methoxy]-8-(3-methylbutyl)-3-[4-(trifluoromethyl)phenyl]chromen-2-one?
The InChIKey is VCLSIQRHLQNWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F3O6/c1-18(2)4-11-25-27(39-17-21-15-29(36)40-28-16-23(38-3)10-12-24(21)28)13-7-20-14-26(31(37)41-30(20)25)19-5-8-22(9-6-19)32(33,34)35/h5-10,12-16,18H,4,11,17H2,1-3H3.
What are the key properties of 7-[(7-methoxy-2-oxochromen-4-yl)methoxy]-8-(3-methylbutyl)-3-[4-(trifluoromethyl)phenyl]chromen-2-one?
7-[(7-methoxy-2-oxochromen-4-yl)methoxy]-8-(3-methylbutyl)-3-[4-(trifluoromethyl)phenyl]chromen-2-one has a molecular weight of 564.56 g/mol, XLogP of 7.76, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(7-methoxy-2-oxochromen-4-yl)methoxy]-8-(3-methylbutyl)-3-[4-(trifluoromethyl)phenyl]chromen-2-one is sourced from PubChem (CID 56944404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).