1-(3-hydroxyphenyl)-2-[2-(4-methoxyphenyl)ethyl]-6,7-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione

C28H31NO5 — CID 78244372

IUPAC1-(3-hydroxyphenyl)-2-[2-(4-methoxyphenyl)ethyl]-6,7-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCOc1ccc(CCN2C(=O)C3=C(C(=O)C4CC(C)C(C)CC4O3)C2c2cccc(O)c2)cc1
InChIInChI=1S/C28H31NO5/c1-16-13-22-23(14-17(16)2)34-27-24(26(22)31)25(19-5-4-6-20(30)15-19)29(28(27)32)12-11-18-7-9-21(33-3)10-8-18/h4-10,15-17,22-23,25,30H,11-14H2,1-3H3
InChIKeyCGPWEPMPXJVOSJ-UHFFFAOYSA-N
MW461.56 g/mol
LogP4.43
Rot. Bonds5

About 1-(3-hydroxyphenyl)-2-[2-(4-methoxyphenyl)ethyl]-6,7-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione

1-(3-hydroxyphenyl)-2-[2-(4-methoxyphenyl)ethyl]-6,7-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 78244372) has the molecular formula C28H31NO5 and a molecular weight of 461.56 g/mol. Its IUPAC name is 1-(3-hydroxyphenyl)-2-[2-(4-methoxyphenyl)ethyl]-6,7-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name1-(3-hydroxyphenyl)-2-[2-(4-methoxyphenyl)ethyl]-6,7-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID78244372
Molecular FormulaC28H31NO5
Molecular Weight461.56 g/mol
Exact Mass461.22
IUPAC Name1-(3-hydroxyphenyl)-2-[2-(4-methoxyphenyl)ethyl]-6,7-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCOc1ccc(CCN2C(=O)C3=C(C(=O)C4CC(C)C(C)CC4O3)C2c2cccc(O)c2)cc1
InChIInChI=1S/C28H31NO5/c1-16-13-22-23(14-17(16)2)34-27-24(26(22)31)25(19-5-4-6-20(30)15-19)29(28(27)32)12-11-18-7-9-21(33-3)10-8-18/h4-10,15-17,22-23,25,30H,11-14H2,1-3H3
InChIKeyCGPWEPMPXJVOSJ-UHFFFAOYSA-N
XLogP4.43
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(3-hydroxyphenyl)-2-[2-(4-methoxyphenyl)ethyl]-6,7-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxyphenyl)-2-[2-(4-methoxyphenyl)ethyl]-6,7-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 1-(3-hydroxyphenyl)-2-[2-(4-methoxyphenyl)ethyl]-6,7-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 78244372) is 1-(3-hydroxyphenyl)-2-[2-(4-methoxyphenyl)ethyl]-6,7-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 1-(3-hydroxyphenyl)-2-[2-(4-methoxyphenyl)ethyl]-6,7-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 1-(3-hydroxyphenyl)-2-[2-(4-methoxyphenyl)ethyl]-6,7-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione is COc1ccc(CCN2C(=O)C3=C(C(=O)C4CC(C)C(C)CC4O3)C2c2cccc(O)c2)cc1.
What is the InChIKey of 1-(3-hydroxyphenyl)-2-[2-(4-methoxyphenyl)ethyl]-6,7-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is CGPWEPMPXJVOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO5/c1-16-13-22-23(14-17(16)2)34-27-24(26(22)31)25(19-5-4-6-20(30)15-19)29(28(27)32)12-11-18-7-9-21(33-3)10-8-18/h4-10,15-17,22-23,25,30H,11-14H2,1-3H3.
What are the key properties of 1-(3-hydroxyphenyl)-2-[2-(4-methoxyphenyl)ethyl]-6,7-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
1-(3-hydroxyphenyl)-2-[2-(4-methoxyphenyl)ethyl]-6,7-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 461.56 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxyphenyl)-2-[2-(4-methoxyphenyl)ethyl]-6,7-dimethyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 78244372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).