6-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-4-(2-hydroxyphenyl)-3,4-dihydro-1H-pyrimidin-2-one

C29H26N2O7 — CID 70695997

About 6-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-4-(2-hydroxyphenyl)-3,4-dihydro-1H-pyrimidin-2-one

6-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-4-(2-hydroxyphenyl)-3,4-dihydro-1H-pyrimidin-2-one (PubChem CID 70695997) has the molecular formula C29H26N2O7 and a molecular weight of 514.53 g/mol. Its IUPAC name is 6-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-4-(2-hydroxyphenyl)-3,4-dihydro-1H-pyrimidin-2-one.

Molecular Properties

• Compound Name: 6-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-4-(2-hydroxyphenyl)-3,4-dihydro-1H-pyrimidin-2-one
• PubChem CID: 70695997
• Molecular Formula: C29H26N2O7
• Molecular Weight: 514.53 g/mol
• Exact Mass: 514.17
• IUPAC Name: 6-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-4-(2-hydroxyphenyl)-3,4-dihydro-1H-pyrimidin-2-one
• SMILES: COc1cc(/C=C/C(=O)C2=C(/C=C/c3ccc(O)c(OC)c3)NC(=O)NC2c2ccccc2O)ccc1O
• InChI: InChI=1S/C29H26N2O7/c1-37-25-15-17(8-12-22(25)33)7-11-20-27(24(35)14-10-18-9-13-23(34)26(16-18)38-2)28(31-29(36)30-20)19-5-3-4-6-21(19)32/h3-16,28,32-34H,1-2H3,(H2,30,31,36)/b11-7+,14-10+
• InChIKey: SMYNXEUJVSJUQQ-MYUCQOFCSA-N
• XLogP: 4.42
• TPSA: 137.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.53
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-4-(2-hydroxyphenyl)-3,4-dihydro-1H-pyrimidin-2-one?

The IUPAC name of 6-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-4-(2-hydroxyphenyl)-3,4-dihydro-1H-pyrimidin-2-one (CID 70695997) is 6-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-4-(2-hydroxyphenyl)-3,4-dihydro-1H-pyrimidin-2-one.

What is the SMILES notation for 6-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-4-(2-hydroxyphenyl)-3,4-dihydro-1H-pyrimidin-2-one?

The canonical SMILES for 6-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-4-(2-hydroxyphenyl)-3,4-dihydro-1H-pyrimidin-2-one is COc1cc(/C=C/C(=O)C2=C(/C=C/c3ccc(O)c(OC)c3)NC(=O)NC2c2ccccc2O)ccc1O.

What is the InChIKey of 6-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-4-(2-hydroxyphenyl)-3,4-dihydro-1H-pyrimidin-2-one?

The InChIKey is SMYNXEUJVSJUQQ-MYUCQOFCSA-N. The full InChI is InChI=1S/C29H26N2O7/c1-37-25-15-17(8-12-22(25)33)7-11-20-27(24(35)14-10-18-9-13-23(34)26(16-18)38-2)28(31-29(36)30-20)19-5-3-4-6-21(19)32/h3-16,28,32-34H,1-2H3,(H2,30,31,36)/b11-7+,14-10+.

What are the key properties of 6-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-4-(2-hydroxyphenyl)-3,4-dihydro-1H-pyrimidin-2-one?

6-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-4-(2-hydroxyphenyl)-3,4-dihydro-1H-pyrimidin-2-one has a molecular weight of 514.53 g/mol, XLogP of 4.42, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]-4-(2-hydroxyphenyl)-3,4-dihydro-1H-pyrimidin-2-one is sourced from PubChem (CID 70695997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).