4-(3-ethoxy-2,4-dimethoxyphenyl)-2,3-dihydroinden-1-one;5-[4-ethoxy-3-methoxy-2-[(4-methylsulfonylphenyl)methoxy]phenyl]-3H-2-benzofuran-1-one

C44H44O11S — CID 118952899

IUPAC4-(3-ethoxy-2,4-dimethoxyphenyl)-2,3-dihydroinden-1-one;5-[4-ethoxy-3-methoxy-2-[(4-methylsulfonylphenyl)methoxy]phenyl]-3H-2-benzofuran-1-one
SMILESCCOc1c(OC)ccc(-c2cccc3c2CCC3=O)c1OC.CCOc1ccc(-c2ccc3c(c2)COC3=O)c(OCc2ccc(S(C)(=O)=O)cc2)c1OC
InChIInChI=1S/C25H24O7S.C19H20O4/c1-4-30-22-12-11-20(17-7-10-21-18(13-17)15-32-25(21)26)23(24(22)29-2)31-14-16-5-8-19(9-6-16)33(3,27)28;1-4-23-19-17(21-2)11-9-15(18(19)22-3)12-6-5-7-14-13(12)8-10-16(14)20/h5-13H,4,14-15H2,1-3H3;5-7,9,11H,4,8,10H2,1-3H3
InChIKeyBRTWYKIOQXNNMV-UHFFFAOYSA-N
MW780.89 g/mol
LogP8.31
Rot. Bonds13

About 4-(3-ethoxy-2,4-dimethoxyphenyl)-2,3-dihydroinden-1-one;5-[4-ethoxy-3-methoxy-2-[(4-methylsulfonylphenyl)methoxy]phenyl]-3H-2-benzofuran-1-one

4-(3-ethoxy-2,4-dimethoxyphenyl)-2,3-dihydroinden-1-one;5-[4-ethoxy-3-methoxy-2-[(4-methylsulfonylphenyl)methoxy]phenyl]-3H-2-benzofuran-1-one (PubChem CID 118952899) has the molecular formula C44H44O11S and a molecular weight of 780.89 g/mol. Its IUPAC name is 4-(3-ethoxy-2,4-dimethoxyphenyl)-2,3-dihydroinden-1-one;5-[4-ethoxy-3-methoxy-2-[(4-methylsulfonylphenyl)methoxy]phenyl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name4-(3-ethoxy-2,4-dimethoxyphenyl)-2,3-dihydroinden-1-one;5-[4-ethoxy-3-methoxy-2-[(4-methylsulfonylphenyl)methoxy]phenyl]-3H-2-benzofuran-1-one
PubChem CID118952899
Molecular FormulaC44H44O11S
Molecular Weight780.89 g/mol
Exact Mass780.26
IUPAC Name4-(3-ethoxy-2,4-dimethoxyphenyl)-2,3-dihydroinden-1-one;5-[4-ethoxy-3-methoxy-2-[(4-methylsulfonylphenyl)methoxy]phenyl]-3H-2-benzofuran-1-one
SMILESCCOc1c(OC)ccc(-c2cccc3c2CCC3=O)c1OC.CCOc1ccc(-c2ccc3c(c2)COC3=O)c(OCc2ccc(S(C)(=O)=O)cc2)c1OC
InChIInChI=1S/C25H24O7S.C19H20O4/c1-4-30-22-12-11-20(17-7-10-21-18(13-17)15-32-25(21)26)23(24(22)29-2)31-14-16-5-8-19(9-6-16)33(3,27)28;1-4-23-19-17(21-2)11-9-15(18(19)22-3)12-6-5-7-14-13(12)8-10-16(14)20/h5-13H,4,14-15H2,1-3H3;5-7,9,11H,4,8,10H2,1-3H3
InChIKeyBRTWYKIOQXNNMV-UHFFFAOYSA-N
XLogP8.31
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500780.89
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 4-(3-ethoxy-2,4-dimethoxyphenyl)-2,3-dihydroinden-1-one;5-[4-ethoxy-3-methoxy-2-[(4-methylsulfonylphenyl)methoxy]phenyl]-3H-2-benzofuran-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(3-ethoxy-2,4-dimethoxyphenyl)-2,3-dihydroinden-1-one;5-[4-ethoxy-3-methoxy-2-[(4-methylsulfonylphenyl)methoxy]phenyl]-3H-2-benzofuran-1-one?
The IUPAC name of 4-(3-ethoxy-2,4-dimethoxyphenyl)-2,3-dihydroinden-1-one;5-[4-ethoxy-3-methoxy-2-[(4-methylsulfonylphenyl)methoxy]phenyl]-3H-2-benzofuran-1-one (CID 118952899) is 4-(3-ethoxy-2,4-dimethoxyphenyl)-2,3-dihydroinden-1-one;5-[4-ethoxy-3-methoxy-2-[(4-methylsulfonylphenyl)methoxy]phenyl]-3H-2-benzofuran-1-one.
What is the SMILES notation for 4-(3-ethoxy-2,4-dimethoxyphenyl)-2,3-dihydroinden-1-one;5-[4-ethoxy-3-methoxy-2-[(4-methylsulfonylphenyl)methoxy]phenyl]-3H-2-benzofuran-1-one?
The canonical SMILES for 4-(3-ethoxy-2,4-dimethoxyphenyl)-2,3-dihydroinden-1-one;5-[4-ethoxy-3-methoxy-2-[(4-methylsulfonylphenyl)methoxy]phenyl]-3H-2-benzofuran-1-one is CCOc1c(OC)ccc(-c2cccc3c2CCC3=O)c1OC.CCOc1ccc(-c2ccc3c(c2)COC3=O)c(OCc2ccc(S(C)(=O)=O)cc2)c1OC.
What is the InChIKey of 4-(3-ethoxy-2,4-dimethoxyphenyl)-2,3-dihydroinden-1-one;5-[4-ethoxy-3-methoxy-2-[(4-methylsulfonylphenyl)methoxy]phenyl]-3H-2-benzofuran-1-one?
The InChIKey is BRTWYKIOQXNNMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24O7S.C19H20O4/c1-4-30-22-12-11-20(17-7-10-21-18(13-17)15-32-25(21)26)23(24(22)29-2)31-14-16-5-8-19(9-6-16)33(3,27)28;1-4-23-19-17(21-2)11-9-15(18(19)22-3)12-6-5-7-14-13(12)8-10-16(14)20/h5-13H,4,14-15H2,1-3H3;5-7,9,11H,4,8,10H2,1-3H3.
What are the key properties of 4-(3-ethoxy-2,4-dimethoxyphenyl)-2,3-dihydroinden-1-one;5-[4-ethoxy-3-methoxy-2-[(4-methylsulfonylphenyl)methoxy]phenyl]-3H-2-benzofuran-1-one?
4-(3-ethoxy-2,4-dimethoxyphenyl)-2,3-dihydroinden-1-one;5-[4-ethoxy-3-methoxy-2-[(4-methylsulfonylphenyl)methoxy]phenyl]-3H-2-benzofuran-1-one has a molecular weight of 780.89 g/mol, XLogP of 8.31, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethoxy-2,4-dimethoxyphenyl)-2,3-dihydroinden-1-one;5-[4-ethoxy-3-methoxy-2-[(4-methylsulfonylphenyl)methoxy]phenyl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 118952899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).