4-(2,5-dimethoxyphenyl)-3-hydroxy-5,8-bis(phenylmethoxy)-3,4-dihydroisochromen-1-one

C31H28O7 — CID 141347433

IUPAC4-(2,5-dimethoxyphenyl)-3-hydroxy-5,8-bis(phenylmethoxy)-3,4-dihydroisochromen-1-one
SMILESCOc1ccc(OC)c(C2c3c(OCc4ccccc4)ccc(OCc4ccccc4)c3C(=O)OC2O)c1
InChIInChI=1S/C31H28O7/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)38-30(27)32)37-19-21-11-7-4-8-12-21/h3-17,27,30,32H,18-19H2,1-2H3
InChIKeyAMKGOUCDMHFXCH-UHFFFAOYSA-N
MW512.56 g/mol
LogP5.48
Rot. Bonds9

About 4-(2,5-dimethoxyphenyl)-3-hydroxy-5,8-bis(phenylmethoxy)-3,4-dihydroisochromen-1-one

4-(2,5-dimethoxyphenyl)-3-hydroxy-5,8-bis(phenylmethoxy)-3,4-dihydroisochromen-1-one (PubChem CID 141347433) has the molecular formula C31H28O7 and a molecular weight of 512.56 g/mol. Its IUPAC name is 4-(2,5-dimethoxyphenyl)-3-hydroxy-5,8-bis(phenylmethoxy)-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name4-(2,5-dimethoxyphenyl)-3-hydroxy-5,8-bis(phenylmethoxy)-3,4-dihydroisochromen-1-one
PubChem CID141347433
Molecular FormulaC31H28O7
Molecular Weight512.56 g/mol
Exact Mass512.18
IUPAC Name4-(2,5-dimethoxyphenyl)-3-hydroxy-5,8-bis(phenylmethoxy)-3,4-dihydroisochromen-1-one
SMILESCOc1ccc(OC)c(C2c3c(OCc4ccccc4)ccc(OCc4ccccc4)c3C(=O)OC2O)c1
InChIInChI=1S/C31H28O7/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)38-30(27)32)37-19-21-11-7-4-8-12-21/h3-17,27,30,32H,18-19H2,1-2H3
InChIKeyAMKGOUCDMHFXCH-UHFFFAOYSA-N
XLogP5.48
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.56
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(2,5-dimethoxyphenyl)-2-hydroxy-4,7-bis(phenylmethoxy)-2,3-dihydroinden-1-one
CID 141347441
[(2R,3S)-3-(2,5-dimethoxyphenyl)oxiran-2-yl]-(2-phenylmethoxyphenyl)methanone
CID 7036133
[(2S,3R)-3-(2,5-dimethoxyphenyl)oxiran-2-yl]-(2-phenylmethoxyphenyl)methanone
CID 7036132
(4R,5S)-4,5-bis(4-methoxy-2-phenylmethoxyphenyl)-1,3-oxazolidin-2-one
CID 139636777
4-(5-methoxy-2-phenylmethoxyphenyl)cyclohexane-1-carboxylic acid
CID 171115881
(3S,4S)-3-(4-methoxyphenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)oxolan-2-one
CID 177415450
azane;4-methoxy-2-methyl-1-phenylmethoxybenzene;hydrochloride
CID 174629169
3-(4-methoxy-2-phenylmethoxyphenyl)propanoic acid
CID 71348441
[4-(2,5-dimethoxyphenyl)-3-phenylmethoxyphenyl]methanamine;hydrochloride
CID 176508461
(5-methoxy-2-phenylmethoxyphenyl)-[(2R,3R)-3-phenyloxiran-2-yl]methanone
CID 7036097
(2-methoxy-5-phenylmethoxyphenyl)boronic acid
CID 75537210
(3-methoxy-4-phenylmethoxyphenyl) acetate
CID 57146264

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethoxyphenyl)-3-hydroxy-5,8-bis(phenylmethoxy)-3,4-dihydroisochromen-1-one?
The IUPAC name of 4-(2,5-dimethoxyphenyl)-3-hydroxy-5,8-bis(phenylmethoxy)-3,4-dihydroisochromen-1-one (CID 141347433) is 4-(2,5-dimethoxyphenyl)-3-hydroxy-5,8-bis(phenylmethoxy)-3,4-dihydroisochromen-1-one.
What is the SMILES notation for 4-(2,5-dimethoxyphenyl)-3-hydroxy-5,8-bis(phenylmethoxy)-3,4-dihydroisochromen-1-one?
The canonical SMILES for 4-(2,5-dimethoxyphenyl)-3-hydroxy-5,8-bis(phenylmethoxy)-3,4-dihydroisochromen-1-one is COc1ccc(OC)c(C2c3c(OCc4ccccc4)ccc(OCc4ccccc4)c3C(=O)OC2O)c1.
What is the InChIKey of 4-(2,5-dimethoxyphenyl)-3-hydroxy-5,8-bis(phenylmethoxy)-3,4-dihydroisochromen-1-one?
The InChIKey is AMKGOUCDMHFXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28O7/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)38-30(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 4-(2,5-dimethoxyphenyl)-3-hydroxy-5,8-bis(phenylmethoxy)-3,4-dihydroisochromen-1-one?
4-(2,5-dimethoxyphenyl)-3-hydroxy-5,8-bis(phenylmethoxy)-3,4-dihydroisochromen-1-one has a molecular weight of 512.56 g/mol, XLogP of 5.48, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethoxyphenyl)-3-hydroxy-5,8-bis(phenylmethoxy)-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 141347433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).