6-[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-6-yl]-3,4,5-trihydroxy-N-(3,3,3-trifluoropropyl)oxane-2-carboxamide

C28H30F3NO11 — CID 155224941

IUPAC6-[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-6-yl]-3,4,5-trihydroxy-N-(3,3,3-trifluoropropyl)oxane-2-carboxamide
SMILESCOc1ccc(-c2cc(=O)c3c(OC)c(C4OC(C(=O)NCCC(F)(F)F)C(O)C(O)C4O)c(OC)cc3o2)cc1OC
InChIInChI=1S/C28H30F3NO11/c1-38-14-6-5-12(9-16(14)39-2)15-10-13(33)19-18(42-15)11-17(40-3)20(24(19)41-4)25-22(35)21(34)23(36)26(43-25)27(37)32-8-7-28(29,30)31/h5-6,9-11,21-23,25-26,34-36H,7-8H2,1-4H3,(H,32,37)
InChIKeyDMNDWSIVGOFKHX-UHFFFAOYSA-N
MW613.54 g/mol
LogP2.09
Rot. Bonds9

About 6-[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-6-yl]-3,4,5-trihydroxy-N-(3,3,3-trifluoropropyl)oxane-2-carboxamide

6-[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-6-yl]-3,4,5-trihydroxy-N-(3,3,3-trifluoropropyl)oxane-2-carboxamide (PubChem CID 155224941) has the molecular formula C28H30F3NO11 and a molecular weight of 613.54 g/mol. Its IUPAC name is 6-[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-6-yl]-3,4,5-trihydroxy-N-(3,3,3-trifluoropropyl)oxane-2-carboxamide.

Molecular Properties

Compound Name6-[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-6-yl]-3,4,5-trihydroxy-N-(3,3,3-trifluoropropyl)oxane-2-carboxamide
PubChem CID155224941
Molecular FormulaC28H30F3NO11
Molecular Weight613.54 g/mol
Exact Mass613.18
IUPAC Name6-[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-6-yl]-3,4,5-trihydroxy-N-(3,3,3-trifluoropropyl)oxane-2-carboxamide
SMILESCOc1ccc(-c2cc(=O)c3c(OC)c(C4OC(C(=O)NCCC(F)(F)F)C(O)C(O)C4O)c(OC)cc3o2)cc1OC
InChIInChI=1S/C28H30F3NO11/c1-38-14-6-5-12(9-16(14)39-2)15-10-13(33)19-18(42-15)11-17(40-3)20(24(19)41-4)25-22(35)21(34)23(36)26(43-25)27(37)32-8-7-28(29,30)31/h5-6,9-11,21-23,25-26,34-36H,7-8H2,1-4H3,(H,32,37)
InChIKeyDMNDWSIVGOFKHX-UHFFFAOYSA-N
XLogP2.09
TPSA166.15 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.54
LogP ≤ 52.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Related Compounds

(2S,3S,4R,5R,6S)-N-cyclobutyl-6-[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-6-yl]-3,4,5-trihydroxyoxane-2-carboxamide
CID 150669105
N-cyclobutyl-6-[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-6-yl]-3,4,5-trihydroxyoxane-2-carboxamide
CID 155225767
(2S,3S,4R,5R,6S)-6-[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-6-yl]-3,4,5-trihydroxy-N-(1,3-thiazol-2-yl)oxane-2-carboxamide
CID 155210428
5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-6-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
CID 163087862
[2-(3,4-dimethoxyphenyl)-6,7-dimethoxy-4-oxochromen-5-yl] acetate
CID 12679339
5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-6-[(6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
CID 172885210
5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-6-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
CID 163043508
5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
CID 163043507
6-[5-hydroxy-3,4-dimethoxy-6-(methoxymethyl)oxan-2-yl]-5,7-dimethoxy-2-(4-methoxyphenyl)chromen-4-one
CID 635518
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]chromen-4-one
CID 10366269
5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-6-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
CID 162899898
2-(3,4-dimethoxyphenyl)-7-methoxy-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CID 163033217

Frequently Asked Questions

What is the IUPAC name of 6-[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-6-yl]-3,4,5-trihydroxy-N-(3,3,3-trifluoropropyl)oxane-2-carboxamide?
The IUPAC name of 6-[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-6-yl]-3,4,5-trihydroxy-N-(3,3,3-trifluoropropyl)oxane-2-carboxamide (CID 155224941) is 6-[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-6-yl]-3,4,5-trihydroxy-N-(3,3,3-trifluoropropyl)oxane-2-carboxamide.
What is the SMILES notation for 6-[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-6-yl]-3,4,5-trihydroxy-N-(3,3,3-trifluoropropyl)oxane-2-carboxamide?
The canonical SMILES for 6-[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-6-yl]-3,4,5-trihydroxy-N-(3,3,3-trifluoropropyl)oxane-2-carboxamide is COc1ccc(-c2cc(=O)c3c(OC)c(C4OC(C(=O)NCCC(F)(F)F)C(O)C(O)C4O)c(OC)cc3o2)cc1OC.
What is the InChIKey of 6-[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-6-yl]-3,4,5-trihydroxy-N-(3,3,3-trifluoropropyl)oxane-2-carboxamide?
The InChIKey is DMNDWSIVGOFKHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3NO11/c1-38-14-6-5-12(9-16(14)39-2)15-10-13(33)19-18(42-15)11-17(40-3)20(24(19)41-4)25-22(35)21(34)23(36)26(43-25)27(37)32-8-7-28(29,30)31/h5-6,9-11,21-23,25-26,34-36H,7-8H2,1-4H3,(H,32,37).
What are the key properties of 6-[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-6-yl]-3,4,5-trihydroxy-N-(3,3,3-trifluoropropyl)oxane-2-carboxamide?
6-[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-6-yl]-3,4,5-trihydroxy-N-(3,3,3-trifluoropropyl)oxane-2-carboxamide has a molecular weight of 613.54 g/mol, XLogP of 2.09, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-6-yl]-3,4,5-trihydroxy-N-(3,3,3-trifluoropropyl)oxane-2-carboxamide is sourced from PubChem (CID 155224941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).