2-[4,8-dimethyl-2-oxo-7-[[3-(trifluoromethyl)phenyl]methoxy]chromen-3-yl]acetic acid;2-[7-[(3-iodophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetic acid

C41H34F3IO10 — CID 163607907

IUPAC2-[4,8-dimethyl-2-oxo-7-[[3-(trifluoromethyl)phenyl]methoxy]chromen-3-yl]acetic acid;2-[7-[(3-iodophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c(=O)oc2c(C)c(OCc3cccc(C(F)(F)F)c3)ccc12.Cc1c(CC(=O)O)c(=O)oc2c(C)c(OCc3cccc(I)c3)ccc12
InChIInChI=1S/C21H17F3O5.C20H17IO5/c1-11-15-6-7-17(12(2)19(15)29-20(27)16(11)9-18(25)26)28-10-13-4-3-5-14(8-13)21(22,23)24;1-11-15-6-7-17(25-10-13-4-3-5-14(21)8-13)12(2)19(15)26-20(24)16(11)9-18(22)23/h3-8H,9-10H2,1-2H3,(H,25,26);3-8H,9-10H2,1-2H3,(H,22,23)
InChIKeyHDJKGFIWRRBYHH-UHFFFAOYSA-N
MW870.61 g/mol
LogP8.86
Rot. Bonds10

About 2-[4,8-dimethyl-2-oxo-7-[[3-(trifluoromethyl)phenyl]methoxy]chromen-3-yl]acetic acid;2-[7-[(3-iodophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetic acid

2-[4,8-dimethyl-2-oxo-7-[[3-(trifluoromethyl)phenyl]methoxy]chromen-3-yl]acetic acid;2-[7-[(3-iodophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetic acid (PubChem CID 163607907) has the molecular formula C41H34F3IO10 and a molecular weight of 870.61 g/mol. Its IUPAC name is 2-[4,8-dimethyl-2-oxo-7-[[3-(trifluoromethyl)phenyl]methoxy]chromen-3-yl]acetic acid;2-[7-[(3-iodophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4,8-dimethyl-2-oxo-7-[[3-(trifluoromethyl)phenyl]methoxy]chromen-3-yl]acetic acid;2-[7-[(3-iodophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetic acid
PubChem CID163607907
Molecular FormulaC41H34F3IO10
Molecular Weight870.61 g/mol
Exact Mass870.11
IUPAC Name2-[4,8-dimethyl-2-oxo-7-[[3-(trifluoromethyl)phenyl]methoxy]chromen-3-yl]acetic acid;2-[7-[(3-iodophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c(=O)oc2c(C)c(OCc3cccc(C(F)(F)F)c3)ccc12.Cc1c(CC(=O)O)c(=O)oc2c(C)c(OCc3cccc(I)c3)ccc12
InChIInChI=1S/C21H17F3O5.C20H17IO5/c1-11-15-6-7-17(12(2)19(15)29-20(27)16(11)9-18(25)26)28-10-13-4-3-5-14(8-13)21(22,23)24;1-11-15-6-7-17(25-10-13-4-3-5-14(21)8-13)12(2)19(15)26-20(24)16(11)9-18(22)23/h3-8H,9-10H2,1-2H3,(H,25,26);3-8H,9-10H2,1-2H3,(H,22,23)
InChIKeyHDJKGFIWRRBYHH-UHFFFAOYSA-N
XLogP8.86
TPSA153.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.61
LogP ≤ 58.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[4,8-dimethyl-2-oxo-7-[[3-(trifluoromethyl)phenyl]methoxy]chromen-3-yl]acetic acid;2-[7-[(3-iodophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetic acid with MolForge

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Related Compounds

4,8-dimethyl-7-[[3-methyl-5-(trifluoromethyl)phenyl]methoxy]-3-(2-oxopropyl)chromen-2-one
CID 163710421
2-[7-[(2-iodophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetic acid
CID 155531834
4,8-dimethyl-7-[(3-methylphenyl)methoxy]-3-(2-oxopropyl)chromen-2-one
CID 163639139
3-bromo-2-ethyl-8-methyl-7-[[3-(trifluoromethyl)phenyl]methoxy]chromen-4-one
CID 57379959
2-[4,8-dimethyl-7-(naphthalen-2-ylmethoxy)-2-oxochromen-3-yl]acetate
CID 7083931
3-[4,8-dimethyl-2-oxo-7-[(4-phenylphenyl)methoxy]chromen-3-yl]propanoic acid
CID 71462562
7-[(2-iodophenyl)methoxy]-4,8-dimethyl-3-(2-oxopropyl)chromen-2-one
CID 163862292
3-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxymethyl]benzoic acid
CID 20987024
1-[[2,3-dimethyl-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid
CID 176931022
2-(7,8-diacetyloxy-4-methyl-2-oxochromen-3-yl)acetic acid
CID 91552092
2-methyl-3-[[3-(trifluoromethyl)phenyl]methoxy]aniline
CID 43437803
5-bromo-6-[[3-(trifluoromethyl)phenyl]methoxy]naphthalene-1-carboxylic acid
CID 13454965

Frequently Asked Questions

What is the IUPAC name of 2-[4,8-dimethyl-2-oxo-7-[[3-(trifluoromethyl)phenyl]methoxy]chromen-3-yl]acetic acid;2-[7-[(3-iodophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetic acid?
The IUPAC name of 2-[4,8-dimethyl-2-oxo-7-[[3-(trifluoromethyl)phenyl]methoxy]chromen-3-yl]acetic acid;2-[7-[(3-iodophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetic acid (CID 163607907) is 2-[4,8-dimethyl-2-oxo-7-[[3-(trifluoromethyl)phenyl]methoxy]chromen-3-yl]acetic acid;2-[7-[(3-iodophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetic acid.
What is the SMILES notation for 2-[4,8-dimethyl-2-oxo-7-[[3-(trifluoromethyl)phenyl]methoxy]chromen-3-yl]acetic acid;2-[7-[(3-iodophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetic acid?
The canonical SMILES for 2-[4,8-dimethyl-2-oxo-7-[[3-(trifluoromethyl)phenyl]methoxy]chromen-3-yl]acetic acid;2-[7-[(3-iodophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetic acid is Cc1c(CC(=O)O)c(=O)oc2c(C)c(OCc3cccc(C(F)(F)F)c3)ccc12.Cc1c(CC(=O)O)c(=O)oc2c(C)c(OCc3cccc(I)c3)ccc12.
What is the InChIKey of 2-[4,8-dimethyl-2-oxo-7-[[3-(trifluoromethyl)phenyl]methoxy]chromen-3-yl]acetic acid;2-[7-[(3-iodophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetic acid?
The InChIKey is HDJKGFIWRRBYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3O5.C20H17IO5/c1-11-15-6-7-17(12(2)19(15)29-20(27)16(11)9-18(25)26)28-10-13-4-3-5-14(8-13)21(22,23)24;1-11-15-6-7-17(25-10-13-4-3-5-14(21)8-13)12(2)19(15)26-20(24)16(11)9-18(22)23/h3-8H,9-10H2,1-2H3,(H,25,26);3-8H,9-10H2,1-2H3,(H,22,23).
What are the key properties of 2-[4,8-dimethyl-2-oxo-7-[[3-(trifluoromethyl)phenyl]methoxy]chromen-3-yl]acetic acid;2-[7-[(3-iodophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetic acid?
2-[4,8-dimethyl-2-oxo-7-[[3-(trifluoromethyl)phenyl]methoxy]chromen-3-yl]acetic acid;2-[7-[(3-iodophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetic acid has a molecular weight of 870.61 g/mol, XLogP of 8.86, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,8-dimethyl-2-oxo-7-[[3-(trifluoromethyl)phenyl]methoxy]chromen-3-yl]acetic acid;2-[7-[(3-iodophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetic acid is sourced from PubChem (CID 163607907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).