1-[3-methyl-7-(3-methylbut-2-enoxy)-2-phenyl-3,4-dihydro-2H-chromen-8-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

C33H36O6 — CID 70018857

About 1-[3-methyl-7-(3-methylbut-2-enoxy)-2-phenyl-3,4-dihydro-2H-chromen-8-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

1-[3-methyl-7-(3-methylbut-2-enoxy)-2-phenyl-3,4-dihydro-2H-chromen-8-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 70018857) has the molecular formula C33H36O6 and a molecular weight of 528.65 g/mol. Its IUPAC name is 1-[3-methyl-7-(3-methylbut-2-enoxy)-2-phenyl-3,4-dihydro-2H-chromen-8-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-methyl-7-(3-methylbut-2-enoxy)-2-phenyl-3,4-dihydro-2H-chromen-8-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
• PubChem CID: 70018857
• Molecular Formula: C33H36O6
• Molecular Weight: 528.65 g/mol
• Exact Mass: 528.25
• IUPAC Name: 1-[3-methyl-7-(3-methylbut-2-enoxy)-2-phenyl-3,4-dihydro-2H-chromen-8-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
• SMILES: COc1cc(C=CC(=O)c2c(OCC=C(C)C)ccc3c2OC(c2ccccc2)C(C)C3)cc(OC)c1OC
• InChI: InChI=1S/C33H36O6/c1-21(2)16-17-38-27-15-13-25-18-22(3)31(24-10-8-7-9-11-24)39-32(25)30(27)26(34)14-12-23-19-28(35-4)33(37-6)29(20-23)36-5/h7-16,19-20,22,31H,17-18H2,1-6H3
• InChIKey: GXWHBVIPXUEEMB-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 63.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.65
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-7-(3-methylbut-2-enoxy)-2-phenyl-3,4-dihydro-2H-chromen-8-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?

The IUPAC name of 1-[3-methyl-7-(3-methylbut-2-enoxy)-2-phenyl-3,4-dihydro-2H-chromen-8-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 70018857) is 1-[3-methyl-7-(3-methylbut-2-enoxy)-2-phenyl-3,4-dihydro-2H-chromen-8-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

What is the SMILES notation for 1-[3-methyl-7-(3-methylbut-2-enoxy)-2-phenyl-3,4-dihydro-2H-chromen-8-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?

The canonical SMILES for 1-[3-methyl-7-(3-methylbut-2-enoxy)-2-phenyl-3,4-dihydro-2H-chromen-8-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is COc1cc(C=CC(=O)c2c(OCC=C(C)C)ccc3c2OC(c2ccccc2)C(C)C3)cc(OC)c1OC.

What is the InChIKey of 1-[3-methyl-7-(3-methylbut-2-enoxy)-2-phenyl-3,4-dihydro-2H-chromen-8-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?

The InChIKey is GXWHBVIPXUEEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36O6/c1-21(2)16-17-38-27-15-13-25-18-22(3)31(24-10-8-7-9-11-24)39-32(25)30(27)26(34)14-12-23-19-28(35-4)33(37-6)29(20-23)36-5/h7-16,19-20,22,31H,17-18H2,1-6H3.

What are the key properties of 1-[3-methyl-7-(3-methylbut-2-enoxy)-2-phenyl-3,4-dihydro-2H-chromen-8-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?

1-[3-methyl-7-(3-methylbut-2-enoxy)-2-phenyl-3,4-dihydro-2H-chromen-8-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 528.65 g/mol, XLogP of 7.27, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-methyl-7-(3-methylbut-2-enoxy)-2-phenyl-3,4-dihydro-2H-chromen-8-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 70018857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).