(E)-3-methoxy-2-[2-[[3-(2-phenylcyclopropyl)phenoxy]methyl]phenyl]prop-2-enoic acid

C26H24O4 — CID 70271488

About (E)-3-methoxy-2-[2-[[3-(2-phenylcyclopropyl)phenoxy]methyl]phenyl]prop-2-enoic acid

(E)-3-methoxy-2-[2-[[3-(2-phenylcyclopropyl)phenoxy]methyl]phenyl]prop-2-enoic acid (PubChem CID 70271488) has the molecular formula C26H24O4 and a molecular weight of 400.47 g/mol. Its IUPAC name is (E)-3-methoxy-2-[2-[[3-(2-phenylcyclopropyl)phenoxy]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-methoxy-2-[2-[[3-(2-phenylcyclopropyl)phenoxy]methyl]phenyl]prop-2-enoic acid
• PubChem CID: 70271488
• Molecular Formula: C26H24O4
• Molecular Weight: 400.47 g/mol
• Exact Mass: 400.17
• IUPAC Name: (E)-3-methoxy-2-[2-[[3-(2-phenylcyclopropyl)phenoxy]methyl]phenyl]prop-2-enoic acid
• SMILES: CO/C=C(/C(=O)O)c1ccccc1COc1cccc(C2CC2c2ccccc2)c1
• InChI: InChI=1S/C26H24O4/c1-29-17-25(26(27)28)22-13-6-5-10-20(22)16-30-21-12-7-11-19(14-21)24-15-23(24)18-8-3-2-4-9-18/h2-14,17,23-24H,15-16H2,1H3,(H,27,28)/b25-17+
• InChIKey: CKFNBCVDVIYIPB-KOEQRZSOSA-N
• XLogP: 5.61
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.47
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-methoxy-2-[2-[[3-(2-phenylcyclopropyl)phenoxy]methyl]phenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-methoxy-2-[2-[[3-(2-phenylcyclopropyl)phenoxy]methyl]phenyl]prop-2-enoic acid (CID 70271488) is (E)-3-methoxy-2-[2-[[3-(2-phenylcyclopropyl)phenoxy]methyl]phenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-methoxy-2-[2-[[3-(2-phenylcyclopropyl)phenoxy]methyl]phenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-methoxy-2-[2-[[3-(2-phenylcyclopropyl)phenoxy]methyl]phenyl]prop-2-enoic acid is CO/C=C(/C(=O)O)c1ccccc1COc1cccc(C2CC2c2ccccc2)c1.

What is the InChIKey of (E)-3-methoxy-2-[2-[[3-(2-phenylcyclopropyl)phenoxy]methyl]phenyl]prop-2-enoic acid?

The InChIKey is CKFNBCVDVIYIPB-KOEQRZSOSA-N. The full InChI is InChI=1S/C26H24O4/c1-29-17-25(26(27)28)22-13-6-5-10-20(22)16-30-21-12-7-11-19(14-21)24-15-23(24)18-8-3-2-4-9-18/h2-14,17,23-24H,15-16H2,1H3,(H,27,28)/b25-17+.

What are the key properties of (E)-3-methoxy-2-[2-[[3-(2-phenylcyclopropyl)phenoxy]methyl]phenyl]prop-2-enoic acid?

(E)-3-methoxy-2-[2-[[3-(2-phenylcyclopropyl)phenoxy]methyl]phenyl]prop-2-enoic acid has a molecular weight of 400.47 g/mol, XLogP of 5.61, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-methoxy-2-[2-[[3-(2-phenylcyclopropyl)phenoxy]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 70271488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).