(E)-3-[5-[(6-bromonaphthalen-2-yl)oxymethyl]furan-2-yl]-1-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one

C26H19BrF2O5 — CID 19543105

About (E)-3-[5-[(6-bromonaphthalen-2-yl)oxymethyl]furan-2-yl]-1-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one

(E)-3-[5-[(6-bromonaphthalen-2-yl)oxymethyl]furan-2-yl]-1-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one (PubChem CID 19543105) has the molecular formula C26H19BrF2O5 and a molecular weight of 529.33 g/mol. Its IUPAC name is (E)-3-[5-[(6-bromonaphthalen-2-yl)oxymethyl]furan-2-yl]-1-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[5-[(6-bromonaphthalen-2-yl)oxymethyl]furan-2-yl]-1-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one
• PubChem CID: 19543105
• Molecular Formula: C26H19BrF2O5
• Molecular Weight: 529.33 g/mol
• Exact Mass: 528.04
• IUPAC Name: (E)-3-[5-[(6-bromonaphthalen-2-yl)oxymethyl]furan-2-yl]-1-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one
• SMILES: COc1cc(C(=O)/C=C/c2ccc(COc3ccc4cc(Br)ccc4c3)o2)ccc1OC(F)F
• InChI: InChI=1S/C26H19BrF2O5/c1-31-25-14-18(4-11-24(25)34-26(28)29)23(30)10-9-20-7-8-22(33-20)15-32-21-6-3-16-12-19(27)5-2-17(16)13-21/h2-14,26H,15H2,1H3/b10-9+
• InChIKey: WXUPLRRUZPFJFX-MDZDMXLPSA-N
• XLogP: 7.28
• TPSA: 57.90 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.33
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[(6-bromonaphthalen-2-yl)oxymethyl]furan-2-yl]-1-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one?

The IUPAC name of (E)-3-[5-[(6-bromonaphthalen-2-yl)oxymethyl]furan-2-yl]-1-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one (CID 19543105) is (E)-3-[5-[(6-bromonaphthalen-2-yl)oxymethyl]furan-2-yl]-1-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one.

What is the SMILES notation for (E)-3-[5-[(6-bromonaphthalen-2-yl)oxymethyl]furan-2-yl]-1-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one?

The canonical SMILES for (E)-3-[5-[(6-bromonaphthalen-2-yl)oxymethyl]furan-2-yl]-1-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one is COc1cc(C(=O)/C=C/c2ccc(COc3ccc4cc(Br)ccc4c3)o2)ccc1OC(F)F.

What is the InChIKey of (E)-3-[5-[(6-bromonaphthalen-2-yl)oxymethyl]furan-2-yl]-1-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one?

The InChIKey is WXUPLRRUZPFJFX-MDZDMXLPSA-N. The full InChI is InChI=1S/C26H19BrF2O5/c1-31-25-14-18(4-11-24(25)34-26(28)29)23(30)10-9-20-7-8-22(33-20)15-32-21-6-3-16-12-19(27)5-2-17(16)13-21/h2-14,26H,15H2,1H3/b10-9+.

What are the key properties of (E)-3-[5-[(6-bromonaphthalen-2-yl)oxymethyl]furan-2-yl]-1-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one?

(E)-3-[5-[(6-bromonaphthalen-2-yl)oxymethyl]furan-2-yl]-1-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one has a molecular weight of 529.33 g/mol, XLogP of 7.28, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-[(6-bromonaphthalen-2-yl)oxymethyl]furan-2-yl]-1-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-en-1-one is sourced from PubChem (CID 19543105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).