4-[3-(2,4-difluorophenyl)prop-2-enoyl]-5-methoxy-3-(methoxymethoxy)-2-(3-methylbut-2-enyl)benzaldehyde

C24H24F2O5 — CID 123265992

About 4-[3-(2,4-difluorophenyl)prop-2-enoyl]-5-methoxy-3-(methoxymethoxy)-2-(3-methylbut-2-enyl)benzaldehyde

4-[3-(2,4-difluorophenyl)prop-2-enoyl]-5-methoxy-3-(methoxymethoxy)-2-(3-methylbut-2-enyl)benzaldehyde (PubChem CID 123265992) has the molecular formula C24H24F2O5 and a molecular weight of 430.45 g/mol. Its IUPAC name is 4-[3-(2,4-difluorophenyl)prop-2-enoyl]-5-methoxy-3-(methoxymethoxy)-2-(3-methylbut-2-enyl)benzaldehyde.

Molecular Properties

• Compound Name: 4-[3-(2,4-difluorophenyl)prop-2-enoyl]-5-methoxy-3-(methoxymethoxy)-2-(3-methylbut-2-enyl)benzaldehyde
• PubChem CID: 123265992
• Molecular Formula: C24H24F2O5
• Molecular Weight: 430.45 g/mol
• Exact Mass: 430.16
• IUPAC Name: 4-[3-(2,4-difluorophenyl)prop-2-enoyl]-5-methoxy-3-(methoxymethoxy)-2-(3-methylbut-2-enyl)benzaldehyde
• SMILES: COCOc1c(CC=C(C)C)c(C=O)cc(OC)c1C(=O)C=Cc1ccc(F)cc1F
• InChI: InChI=1S/C24H24F2O5/c1-15(2)5-9-19-17(13-27)11-22(30-4)23(24(19)31-14-29-3)21(28)10-7-16-6-8-18(25)12-20(16)26/h5-8,10-13H,9,14H2,1-4H3
• InChIKey: TUBQQZNHBGXIRP-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.45
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 4-[3-(2,4-difluorophenyl)prop-2-enoyl]-5-methoxy-3-(methoxymethoxy)-2-(3-methylbut-2-enyl)benzaldehyde?

The IUPAC name of 4-[3-(2,4-difluorophenyl)prop-2-enoyl]-5-methoxy-3-(methoxymethoxy)-2-(3-methylbut-2-enyl)benzaldehyde (CID 123265992) is 4-[3-(2,4-difluorophenyl)prop-2-enoyl]-5-methoxy-3-(methoxymethoxy)-2-(3-methylbut-2-enyl)benzaldehyde.

What is the SMILES notation for 4-[3-(2,4-difluorophenyl)prop-2-enoyl]-5-methoxy-3-(methoxymethoxy)-2-(3-methylbut-2-enyl)benzaldehyde?

The canonical SMILES for 4-[3-(2,4-difluorophenyl)prop-2-enoyl]-5-methoxy-3-(methoxymethoxy)-2-(3-methylbut-2-enyl)benzaldehyde is COCOc1c(CC=C(C)C)c(C=O)cc(OC)c1C(=O)C=Cc1ccc(F)cc1F.

What is the InChIKey of 4-[3-(2,4-difluorophenyl)prop-2-enoyl]-5-methoxy-3-(methoxymethoxy)-2-(3-methylbut-2-enyl)benzaldehyde?

The InChIKey is TUBQQZNHBGXIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2O5/c1-15(2)5-9-19-17(13-27)11-22(30-4)23(24(19)31-14-29-3)21(28)10-7-16-6-8-18(25)12-20(16)26/h5-8,10-13H,9,14H2,1-4H3.

What are the key properties of 4-[3-(2,4-difluorophenyl)prop-2-enoyl]-5-methoxy-3-(methoxymethoxy)-2-(3-methylbut-2-enyl)benzaldehyde?

4-[3-(2,4-difluorophenyl)prop-2-enoyl]-5-methoxy-3-(methoxymethoxy)-2-(3-methylbut-2-enyl)benzaldehyde has a molecular weight of 430.45 g/mol, XLogP of 5.17, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(2,4-difluorophenyl)prop-2-enoyl]-5-methoxy-3-(methoxymethoxy)-2-(3-methylbut-2-enyl)benzaldehyde is sourced from PubChem (CID 123265992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).