7-[2-(7-ethenoxy-4,4-difluoroheptoxy)-3-[3-[4-methyl-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]oxypropoxy]-3-[4-methyl-2-(trifluoromethyl)phenyl]chromen-2-one

C46H40F8O8 — CID 146412065

IUPAC7-[2-(7-ethenoxy-4,4-difluoroheptoxy)-3-[3-[4-methyl-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]oxypropoxy]-3-[4-methyl-2-(trifluoromethyl)phenyl]chromen-2-one
SMILESC=COCCCC(F)(F)CCCOC(COc1ccc2cc(-c3ccc(C)cc3C(F)(F)F)c(=O)oc2c1)COc1ccc2cc(-c3ccc(C)cc3C(F)(F)F)c(=O)oc2c1
InChIInChI=1S/C46H40F8O8/c1-4-57-17-5-15-44(47,48)16-6-18-58-33(25-59-31-11-9-29-21-36(42(55)61-40(29)23-31)34-13-7-27(2)19-38(34)45(49,50)51)26-60-32-12-10-30-22-37(43(56)62-41(30)24-32)35-14-8-28(3)20-39(35)46(52,53)54/h4,7-14,19-24,33H,1,5-6,15-18,25-26H2,2-3H3
InChIKeyNMYCZMWAKUQUSJ-UHFFFAOYSA-N
MW872.80 g/mol
LogP12.09
Rot. Bonds18

About 7-[2-(7-ethenoxy-4,4-difluoroheptoxy)-3-[3-[4-methyl-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]oxypropoxy]-3-[4-methyl-2-(trifluoromethyl)phenyl]chromen-2-one

7-[2-(7-ethenoxy-4,4-difluoroheptoxy)-3-[3-[4-methyl-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]oxypropoxy]-3-[4-methyl-2-(trifluoromethyl)phenyl]chromen-2-one (PubChem CID 146412065) has the molecular formula C46H40F8O8 and a molecular weight of 872.80 g/mol. Its IUPAC name is 7-[2-(7-ethenoxy-4,4-difluoroheptoxy)-3-[3-[4-methyl-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]oxypropoxy]-3-[4-methyl-2-(trifluoromethyl)phenyl]chromen-2-one.

Molecular Properties

Compound Name7-[2-(7-ethenoxy-4,4-difluoroheptoxy)-3-[3-[4-methyl-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]oxypropoxy]-3-[4-methyl-2-(trifluoromethyl)phenyl]chromen-2-one
PubChem CID146412065
Molecular FormulaC46H40F8O8
Molecular Weight872.80 g/mol
Exact Mass872.26
IUPAC Name7-[2-(7-ethenoxy-4,4-difluoroheptoxy)-3-[3-[4-methyl-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]oxypropoxy]-3-[4-methyl-2-(trifluoromethyl)phenyl]chromen-2-one
SMILESC=COCCCC(F)(F)CCCOC(COc1ccc2cc(-c3ccc(C)cc3C(F)(F)F)c(=O)oc2c1)COc1ccc2cc(-c3ccc(C)cc3C(F)(F)F)c(=O)oc2c1
InChIInChI=1S/C46H40F8O8/c1-4-57-17-5-15-44(47,48)16-6-18-58-33(25-59-31-11-9-29-21-36(42(55)61-40(29)23-31)34-13-7-27(2)19-38(34)45(49,50)51)26-60-32-12-10-30-22-37(43(56)62-41(30)24-32)35-14-8-28(3)20-39(35)46(52,53)54/h4,7-14,19-24,33H,1,5-6,15-18,25-26H2,2-3H3
InChIKeyNMYCZMWAKUQUSJ-UHFFFAOYSA-N
XLogP12.09
TPSA97.34 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500872.80
LogP ≤ 512.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 7-[2-(7-ethenoxy-4,4-difluoroheptoxy)-3-[3-[4-methyl-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]oxypropoxy]-3-[4-methyl-2-(trifluoromethyl)phenyl]chromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[2-(7-ethenoxy-4,4-difluoroheptoxy)-3-[3-[4-methyl-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]oxypropoxy]-3-[4-methyl-2-(trifluoromethyl)phenyl]chromen-2-one?
The IUPAC name of 7-[2-(7-ethenoxy-4,4-difluoroheptoxy)-3-[3-[4-methyl-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]oxypropoxy]-3-[4-methyl-2-(trifluoromethyl)phenyl]chromen-2-one (CID 146412065) is 7-[2-(7-ethenoxy-4,4-difluoroheptoxy)-3-[3-[4-methyl-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]oxypropoxy]-3-[4-methyl-2-(trifluoromethyl)phenyl]chromen-2-one.
What is the SMILES notation for 7-[2-(7-ethenoxy-4,4-difluoroheptoxy)-3-[3-[4-methyl-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]oxypropoxy]-3-[4-methyl-2-(trifluoromethyl)phenyl]chromen-2-one?
The canonical SMILES for 7-[2-(7-ethenoxy-4,4-difluoroheptoxy)-3-[3-[4-methyl-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]oxypropoxy]-3-[4-methyl-2-(trifluoromethyl)phenyl]chromen-2-one is C=COCCCC(F)(F)CCCOC(COc1ccc2cc(-c3ccc(C)cc3C(F)(F)F)c(=O)oc2c1)COc1ccc2cc(-c3ccc(C)cc3C(F)(F)F)c(=O)oc2c1.
What is the InChIKey of 7-[2-(7-ethenoxy-4,4-difluoroheptoxy)-3-[3-[4-methyl-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]oxypropoxy]-3-[4-methyl-2-(trifluoromethyl)phenyl]chromen-2-one?
The InChIKey is NMYCZMWAKUQUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H40F8O8/c1-4-57-17-5-15-44(47,48)16-6-18-58-33(25-59-31-11-9-29-21-36(42(55)61-40(29)23-31)34-13-7-27(2)19-38(34)45(49,50)51)26-60-32-12-10-30-22-37(43(56)62-41(30)24-32)35-14-8-28(3)20-39(35)46(52,53)54/h4,7-14,19-24,33H,1,5-6,15-18,25-26H2,2-3H3.
What are the key properties of 7-[2-(7-ethenoxy-4,4-difluoroheptoxy)-3-[3-[4-methyl-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]oxypropoxy]-3-[4-methyl-2-(trifluoromethyl)phenyl]chromen-2-one?
7-[2-(7-ethenoxy-4,4-difluoroheptoxy)-3-[3-[4-methyl-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]oxypropoxy]-3-[4-methyl-2-(trifluoromethyl)phenyl]chromen-2-one has a molecular weight of 872.80 g/mol, XLogP of 12.09, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(7-ethenoxy-4,4-difluoroheptoxy)-3-[3-[4-methyl-2-(trifluoromethyl)phenyl]-2-oxochromen-7-yl]oxypropoxy]-3-[4-methyl-2-(trifluoromethyl)phenyl]chromen-2-one is sourced from PubChem (CID 146412065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).