(E)-1-[5-hydroxy-2-methyl-2-(4-methylpentyl)-3,4-dihydrochromen-6-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one

C25H30O4 — CID 71544677

About (E)-1-[5-hydroxy-2-methyl-2-(4-methylpentyl)-3,4-dihydrochromen-6-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one

(E)-1-[5-hydroxy-2-methyl-2-(4-methylpentyl)-3,4-dihydrochromen-6-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one (PubChem CID 71544677) has the molecular formula C25H30O4 and a molecular weight of 394.51 g/mol. Its IUPAC name is (E)-1-[5-hydroxy-2-methyl-2-(4-methylpentyl)-3,4-dihydrochromen-6-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[5-hydroxy-2-methyl-2-(4-methylpentyl)-3,4-dihydrochromen-6-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one
• PubChem CID: 71544677
• Molecular Formula: C25H30O4
• Molecular Weight: 394.51 g/mol
• Exact Mass: 394.21
• IUPAC Name: (E)-1-[5-hydroxy-2-methyl-2-(4-methylpentyl)-3,4-dihydrochromen-6-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one
• SMILES: CC(C)CCCC1(C)CCc2c(ccc(C(=O)/C=C/c3ccc(O)cc3)c2O)O1
• InChI: InChI=1S/C25H30O4/c1-17(2)5-4-15-25(3)16-14-21-23(29-25)13-11-20(24(21)28)22(27)12-8-18-6-9-19(26)10-7-18/h6-13,17,26,28H,4-5,14-16H2,1-3H3/b12-8+
• InChIKey: OHDPOWJPKIESSU-XYOKQWHBSA-N
• XLogP: 5.90
• TPSA: 66.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	394.51
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[5-hydroxy-2-methyl-2-(4-methylpentyl)-3,4-dihydrochromen-6-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one?

The IUPAC name of (E)-1-[5-hydroxy-2-methyl-2-(4-methylpentyl)-3,4-dihydrochromen-6-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one (CID 71544677) is (E)-1-[5-hydroxy-2-methyl-2-(4-methylpentyl)-3,4-dihydrochromen-6-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one.

What is the SMILES notation for (E)-1-[5-hydroxy-2-methyl-2-(4-methylpentyl)-3,4-dihydrochromen-6-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one?

The canonical SMILES for (E)-1-[5-hydroxy-2-methyl-2-(4-methylpentyl)-3,4-dihydrochromen-6-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one is CC(C)CCCC1(C)CCc2c(ccc(C(=O)/C=C/c3ccc(O)cc3)c2O)O1.

What is the InChIKey of (E)-1-[5-hydroxy-2-methyl-2-(4-methylpentyl)-3,4-dihydrochromen-6-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one?

The InChIKey is OHDPOWJPKIESSU-XYOKQWHBSA-N. The full InChI is InChI=1S/C25H30O4/c1-17(2)5-4-15-25(3)16-14-21-23(29-25)13-11-20(24(21)28)22(27)12-8-18-6-9-19(26)10-7-18/h6-13,17,26,28H,4-5,14-16H2,1-3H3/b12-8+.

What are the key properties of (E)-1-[5-hydroxy-2-methyl-2-(4-methylpentyl)-3,4-dihydrochromen-6-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one?

(E)-1-[5-hydroxy-2-methyl-2-(4-methylpentyl)-3,4-dihydrochromen-6-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one has a molecular weight of 394.51 g/mol, XLogP of 5.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[5-hydroxy-2-methyl-2-(4-methylpentyl)-3,4-dihydrochromen-6-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 71544677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).