1-(4-methoxyphenyl)-4-phenyl-5,6,7,8-tetrahydroisochromen-3-one

C66H60O9 — CID 162138090

IUPAC1-(4-methoxyphenyl)-4-phenyl-5,6,7,8-tetrahydroisochromen-3-one
SMILESCOc1ccc(-c2oc(=O)c(-c3ccccc3)c3c2CCCC3)cc1.COc1ccc(-c2oc(=O)c(-c3ccccc3)c3c2CCCC3)cc1.COc1ccc(-c2oc(=O)c(-c3ccccc3)c3c2CCCC3)cc1
InChIInChI=1S/3C22H20O3/c3*1-24-17-13-11-16(12-14-17)21-19-10-6-5-9-18(19)20(22(23)25-21)15-7-3-2-4-8-15/h3*2-4,7-8,11-14H,5-6,9-10H2,1H3
InChIKeyZJODCSJSYZWMIK-UHFFFAOYSA-N
MW997.20 g/mol
LogP14.58
Rot. Bonds9

About 1-(4-methoxyphenyl)-4-phenyl-5,6,7,8-tetrahydroisochromen-3-one

1-(4-methoxyphenyl)-4-phenyl-5,6,7,8-tetrahydroisochromen-3-one (PubChem CID 162138090) has the molecular formula C66H60O9 and a molecular weight of 997.20 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-4-phenyl-5,6,7,8-tetrahydroisochromen-3-one.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-4-phenyl-5,6,7,8-tetrahydroisochromen-3-one
PubChem CID162138090
Molecular FormulaC66H60O9
Molecular Weight997.20 g/mol
Exact Mass996.42
IUPAC Name1-(4-methoxyphenyl)-4-phenyl-5,6,7,8-tetrahydroisochromen-3-one
SMILESCOc1ccc(-c2oc(=O)c(-c3ccccc3)c3c2CCCC3)cc1.COc1ccc(-c2oc(=O)c(-c3ccccc3)c3c2CCCC3)cc1.COc1ccc(-c2oc(=O)c(-c3ccccc3)c3c2CCCC3)cc1
InChIInChI=1S/3C22H20O3/c3*1-24-17-13-11-16(12-14-17)21-19-10-6-5-9-18(19)20(22(23)25-21)15-7-3-2-4-8-15/h3*2-4,7-8,11-14H,5-6,9-10H2,1H3
InChIKeyZJODCSJSYZWMIK-UHFFFAOYSA-N
XLogP14.58
TPSA118.32 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500997.20
LogP ≤ 514.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

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CID 53473730
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CID 122367134
1-[4-(4-methoxyphenyl)phenyl]-2,4,6-triphenyl-3,5-bis(4-phenylphenyl)benzene
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7-ethoxy-3-(4-methoxyphenyl)-4-phenylchromen-2-one
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CID 101467022
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CID 13444266
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3-(4-methoxyphenyl)-6-phenylpyran-2-one
CID 15308954
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CID 13010672
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CID 11486407
5,6-diphenyl-4-oxa-8-thiatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-4-phenyl-5,6,7,8-tetrahydroisochromen-3-one?
The IUPAC name of 1-(4-methoxyphenyl)-4-phenyl-5,6,7,8-tetrahydroisochromen-3-one (CID 162138090) is 1-(4-methoxyphenyl)-4-phenyl-5,6,7,8-tetrahydroisochromen-3-one.
What is the SMILES notation for 1-(4-methoxyphenyl)-4-phenyl-5,6,7,8-tetrahydroisochromen-3-one?
The canonical SMILES for 1-(4-methoxyphenyl)-4-phenyl-5,6,7,8-tetrahydroisochromen-3-one is COc1ccc(-c2oc(=O)c(-c3ccccc3)c3c2CCCC3)cc1.COc1ccc(-c2oc(=O)c(-c3ccccc3)c3c2CCCC3)cc1.COc1ccc(-c2oc(=O)c(-c3ccccc3)c3c2CCCC3)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-4-phenyl-5,6,7,8-tetrahydroisochromen-3-one?
The InChIKey is ZJODCSJSYZWMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/3C22H20O3/c3*1-24-17-13-11-16(12-14-17)21-19-10-6-5-9-18(19)20(22(23)25-21)15-7-3-2-4-8-15/h3*2-4,7-8,11-14H,5-6,9-10H2,1H3.
What are the key properties of 1-(4-methoxyphenyl)-4-phenyl-5,6,7,8-tetrahydroisochromen-3-one?
1-(4-methoxyphenyl)-4-phenyl-5,6,7,8-tetrahydroisochromen-3-one has a molecular weight of 997.20 g/mol, XLogP of 14.58, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-4-phenyl-5,6,7,8-tetrahydroisochromen-3-one is sourced from PubChem (CID 162138090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).