3-(2,5-dimethoxyphenyl)-2-hydroxy-4,7-bis(phenylmethoxy)-2,3-dihydroinden-1-one

C31H28O6 — CID 141347441

IUPAC3-(2,5-dimethoxyphenyl)-2-hydroxy-4,7-bis(phenylmethoxy)-2,3-dihydroinden-1-one
SMILESCOc1ccc(OC)c(C2c3c(OCc4ccccc4)ccc(OCc4ccccc4)c3C(=O)C2O)c1
InChIInChI=1S/C31H28O6/c1-34-22-13-14-24(35-2)23(17-22)27-28-25(36-18-20-9-5-3-6-10-20)15-16-26(29(28)31(33)30(27)32)37-19-21-11-7-4-8-12-21/h3-17,27,30,32H,18-19H2,1-2H3
InChIKeyZKCIKYXZGKBSII-UHFFFAOYSA-N
MW496.56 g/mol
LogP5.55
Rot. Bonds9

About 3-(2,5-dimethoxyphenyl)-2-hydroxy-4,7-bis(phenylmethoxy)-2,3-dihydroinden-1-one

3-(2,5-dimethoxyphenyl)-2-hydroxy-4,7-bis(phenylmethoxy)-2,3-dihydroinden-1-one (PubChem CID 141347441) has the molecular formula C31H28O6 and a molecular weight of 496.56 g/mol. Its IUPAC name is 3-(2,5-dimethoxyphenyl)-2-hydroxy-4,7-bis(phenylmethoxy)-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name3-(2,5-dimethoxyphenyl)-2-hydroxy-4,7-bis(phenylmethoxy)-2,3-dihydroinden-1-one
PubChem CID141347441
Molecular FormulaC31H28O6
Molecular Weight496.56 g/mol
Exact Mass496.19
IUPAC Name3-(2,5-dimethoxyphenyl)-2-hydroxy-4,7-bis(phenylmethoxy)-2,3-dihydroinden-1-one
SMILESCOc1ccc(OC)c(C2c3c(OCc4ccccc4)ccc(OCc4ccccc4)c3C(=O)C2O)c1
InChIInChI=1S/C31H28O6/c1-34-22-13-14-24(35-2)23(17-22)27-28-25(36-18-20-9-5-3-6-10-20)15-16-26(29(28)31(33)30(27)32)37-19-21-11-7-4-8-12-21/h3-17,27,30,32H,18-19H2,1-2H3
InChIKeyZKCIKYXZGKBSII-UHFFFAOYSA-N
XLogP5.55
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.56
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 141347433
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CID 7036133
[(2S,3R)-3-(2,5-dimethoxyphenyl)oxiran-2-yl]-(2-phenylmethoxyphenyl)methanone
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CID 174629169
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CID 139636777
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CID 70481203
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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethoxyphenyl)-2-hydroxy-4,7-bis(phenylmethoxy)-2,3-dihydroinden-1-one?
The IUPAC name of 3-(2,5-dimethoxyphenyl)-2-hydroxy-4,7-bis(phenylmethoxy)-2,3-dihydroinden-1-one (CID 141347441) is 3-(2,5-dimethoxyphenyl)-2-hydroxy-4,7-bis(phenylmethoxy)-2,3-dihydroinden-1-one.
What is the SMILES notation for 3-(2,5-dimethoxyphenyl)-2-hydroxy-4,7-bis(phenylmethoxy)-2,3-dihydroinden-1-one?
The canonical SMILES for 3-(2,5-dimethoxyphenyl)-2-hydroxy-4,7-bis(phenylmethoxy)-2,3-dihydroinden-1-one is COc1ccc(OC)c(C2c3c(OCc4ccccc4)ccc(OCc4ccccc4)c3C(=O)C2O)c1.
What is the InChIKey of 3-(2,5-dimethoxyphenyl)-2-hydroxy-4,7-bis(phenylmethoxy)-2,3-dihydroinden-1-one?
The InChIKey is ZKCIKYXZGKBSII-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28O6/c1-34-22-13-14-24(35-2)23(17-22)27-28-25(36-18-20-9-5-3-6-10-20)15-16-26(29(28)31(33)30(27)32)37-19-21-11-7-4-8-12-21/h3-17,27,30,32H,18-19H2,1-2H3.
What are the key properties of 3-(2,5-dimethoxyphenyl)-2-hydroxy-4,7-bis(phenylmethoxy)-2,3-dihydroinden-1-one?
3-(2,5-dimethoxyphenyl)-2-hydroxy-4,7-bis(phenylmethoxy)-2,3-dihydroinden-1-one has a molecular weight of 496.56 g/mol, XLogP of 5.55, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethoxyphenyl)-2-hydroxy-4,7-bis(phenylmethoxy)-2,3-dihydroinden-1-one is sourced from PubChem (CID 141347441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).