(E)-3-[2-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid

C28H32N2O5 — CID 23016963

About (E)-3-[2-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid

(E)-3-[2-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid (PubChem CID 23016963) has the molecular formula C28H32N2O5 and a molecular weight of 476.57 g/mol. Its IUPAC name is (E)-3-[2-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[2-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid
• PubChem CID: 23016963
• Molecular Formula: C28H32N2O5
• Molecular Weight: 476.57 g/mol
• Exact Mass: 476.23
• IUPAC Name: (E)-3-[2-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid
• SMILES: Cc1c(C)c2c(c(C)c1O)CCC(C)(CCOc1cc(Cn3ccnc3)ccc1/C=C/C(=O)O)O2
• InChI: InChI=1S/C28H32N2O5/c1-18-19(2)27-23(20(3)26(18)33)9-10-28(4,35-27)11-14-34-24-15-21(16-30-13-12-29-17-30)5-6-22(24)7-8-25(31)32/h5-8,12-13,15,17,33H,9-11,14,16H2,1-4H3,(H,31,32)/b8-7+
• InChIKey: RUCOQAKDGFQSIK-BQYQJAHWSA-N
• XLogP: 5.21
• TPSA: 93.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.57
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[2-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid (CID 23016963) is (E)-3-[2-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[2-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[2-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid is Cc1c(C)c2c(c(C)c1O)CCC(C)(CCOc1cc(Cn3ccnc3)ccc1/C=C/C(=O)O)O2.

What is the InChIKey of (E)-3-[2-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid?

The InChIKey is RUCOQAKDGFQSIK-BQYQJAHWSA-N. The full InChI is InChI=1S/C28H32N2O5/c1-18-19(2)27-23(20(3)26(18)33)9-10-28(4,35-27)11-14-34-24-15-21(16-30-13-12-29-17-30)5-6-22(24)7-8-25(31)32/h5-8,12-13,15,17,33H,9-11,14,16H2,1-4H3,(H,31,32)/b8-7+.

What are the key properties of (E)-3-[2-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid?

(E)-3-[2-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid has a molecular weight of 476.57 g/mol, XLogP of 5.21, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[2-[2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)ethoxy]-4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 23016963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).