methyl 3-[3-(difluoromethoxy)phenyl]-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate

C26H20F2O7 — CID 71828248

IUPACmethyl 3-[3-(difluoromethoxy)phenyl]-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
SMILESCOC(=O)CC(c1cccc(OC(F)F)c1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12
InChIInChI=1S/C26H20F2O7/c1-33-22(32)11-17(15-8-5-9-16(10-15)34-26(27)28)23-18(29)12-19(30)24-20(31)13-21(35-25(23)24)14-6-3-2-4-7-14/h2-10,12-13,17,26,29-30H,11H2,1H3
InChIKeySEXWTSNMPINUOU-UHFFFAOYSA-N
MW482.44 g/mol
LogP5.17
Rot. Bonds7

About methyl 3-[3-(difluoromethoxy)phenyl]-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate

methyl 3-[3-(difluoromethoxy)phenyl]-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate (PubChem CID 71828248) has the molecular formula C26H20F2O7 and a molecular weight of 482.44 g/mol. Its IUPAC name is methyl 3-[3-(difluoromethoxy)phenyl]-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-[3-(difluoromethoxy)phenyl]-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
PubChem CID71828248
Molecular FormulaC26H20F2O7
Molecular Weight482.44 g/mol
Exact Mass482.12
IUPAC Namemethyl 3-[3-(difluoromethoxy)phenyl]-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
SMILESCOC(=O)CC(c1cccc(OC(F)F)c1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12
InChIInChI=1S/C26H20F2O7/c1-33-22(32)11-17(15-8-5-9-16(10-15)34-26(27)28)23-18(29)12-19(30)24-20(31)13-21(35-25(23)24)14-6-3-2-4-7-14/h2-10,12-13,17,26,29-30H,11H2,1H3
InChIKeySEXWTSNMPINUOU-UHFFFAOYSA-N
XLogP5.17
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.44
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl (3S)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(3-methoxyphenyl)propanoate
CID 97424617
methyl (3R)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(4-propan-2-ylphenyl)propanoate
CID 97425368
methyl (3S)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(4-hydroxy-3-methoxyphenyl)propanoate
CID 97425633
methyl (3S)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(3-hydroxy-4-methoxyphenyl)propanoate
CID 97424497
methyl (3S)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(5-phenylfuran-2-yl)propanoate
CID 97424607
methyl (3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
CID 97424441
methyl (3S)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]propanoate
CID 97425168
methyl (3R)-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)-3-(6-methoxy-2-oxo-1H-quinolin-3-yl)propanoate
CID 97424906
methyl (3R)-3-(3,4-difluorophenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
CID 97488210
methyl (3R)-3-pyridin-3-yl-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
CID 97488572
methyl (3R)-3-(3-hydroxy-4-methoxyphenyl)-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
CID 97488005
methyl (3R)-3-pyridin-4-yl-3-(5,6,7-trihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate
CID 97488872

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(difluoromethoxy)phenyl]-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate?
The IUPAC name of methyl 3-[3-(difluoromethoxy)phenyl]-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate (CID 71828248) is methyl 3-[3-(difluoromethoxy)phenyl]-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate.
What is the SMILES notation for methyl 3-[3-(difluoromethoxy)phenyl]-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate?
The canonical SMILES for methyl 3-[3-(difluoromethoxy)phenyl]-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate is COC(=O)CC(c1cccc(OC(F)F)c1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12.
What is the InChIKey of methyl 3-[3-(difluoromethoxy)phenyl]-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate?
The InChIKey is SEXWTSNMPINUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F2O7/c1-33-22(32)11-17(15-8-5-9-16(10-15)34-26(27)28)23-18(29)12-19(30)24-20(31)13-21(35-25(23)24)14-6-3-2-4-7-14/h2-10,12-13,17,26,29-30H,11H2,1H3.
What are the key properties of methyl 3-[3-(difluoromethoxy)phenyl]-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate?
methyl 3-[3-(difluoromethoxy)phenyl]-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate has a molecular weight of 482.44 g/mol, XLogP of 5.17, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(difluoromethoxy)phenyl]-3-(5,7-dihydroxy-4-oxo-2-phenylchromen-8-yl)propanoate is sourced from PubChem (CID 71828248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).