(E)-3-(3-fluoro-4-methoxyphenyl)-1-[6-methoxy-2,4-bis(methoxymethoxy)-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one

C26H31FO7 — CID 86273903

About (E)-3-(3-fluoro-4-methoxyphenyl)-1-[6-methoxy-2,4-bis(methoxymethoxy)-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one

(E)-3-(3-fluoro-4-methoxyphenyl)-1-[6-methoxy-2,4-bis(methoxymethoxy)-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one (PubChem CID 86273903) has the molecular formula C26H31FO7 and a molecular weight of 474.53 g/mol. Its IUPAC name is (E)-3-(3-fluoro-4-methoxyphenyl)-1-[6-methoxy-2,4-bis(methoxymethoxy)-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-(3-fluoro-4-methoxyphenyl)-1-[6-methoxy-2,4-bis(methoxymethoxy)-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
• PubChem CID: 86273903
• Molecular Formula: C26H31FO7
• Molecular Weight: 474.53 g/mol
• Exact Mass: 474.21
• IUPAC Name: (E)-3-(3-fluoro-4-methoxyphenyl)-1-[6-methoxy-2,4-bis(methoxymethoxy)-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
• SMILES: COCOc1cc(OC)c(C(=O)/C=C/c2ccc(OC)c(F)c2)c(OCOC)c1CC=C(C)C
• InChI: InChI=1S/C26H31FO7/c1-17(2)7-10-19-23(33-15-29-3)14-24(32-6)25(26(19)34-16-30-4)21(28)11-8-18-9-12-22(31-5)20(27)13-18/h7-9,11-14H,10,15-16H2,1-6H3/b11-8+
• InChIKey: IZVYUDSXABIGTC-DHZHZOJOSA-N
• XLogP: 5.21
• TPSA: 72.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.53
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-fluoro-4-methoxyphenyl)-1-[6-methoxy-2,4-bis(methoxymethoxy)-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one?

The IUPAC name of (E)-3-(3-fluoro-4-methoxyphenyl)-1-[6-methoxy-2,4-bis(methoxymethoxy)-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one (CID 86273903) is (E)-3-(3-fluoro-4-methoxyphenyl)-1-[6-methoxy-2,4-bis(methoxymethoxy)-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one.

What is the SMILES notation for (E)-3-(3-fluoro-4-methoxyphenyl)-1-[6-methoxy-2,4-bis(methoxymethoxy)-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one?

The canonical SMILES for (E)-3-(3-fluoro-4-methoxyphenyl)-1-[6-methoxy-2,4-bis(methoxymethoxy)-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one is COCOc1cc(OC)c(C(=O)/C=C/c2ccc(OC)c(F)c2)c(OCOC)c1CC=C(C)C.

What is the InChIKey of (E)-3-(3-fluoro-4-methoxyphenyl)-1-[6-methoxy-2,4-bis(methoxymethoxy)-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one?

The InChIKey is IZVYUDSXABIGTC-DHZHZOJOSA-N. The full InChI is InChI=1S/C26H31FO7/c1-17(2)7-10-19-23(33-15-29-3)14-24(32-6)25(26(19)34-16-30-4)21(28)11-8-18-9-12-22(31-5)20(27)13-18/h7-9,11-14H,10,15-16H2,1-6H3/b11-8+.

What are the key properties of (E)-3-(3-fluoro-4-methoxyphenyl)-1-[6-methoxy-2,4-bis(methoxymethoxy)-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one?

(E)-3-(3-fluoro-4-methoxyphenyl)-1-[6-methoxy-2,4-bis(methoxymethoxy)-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one has a molecular weight of 474.53 g/mol, XLogP of 5.21, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(3-fluoro-4-methoxyphenyl)-1-[6-methoxy-2,4-bis(methoxymethoxy)-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 86273903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).