[4-[(E)-3-[4-methoxy-3-(3-methylbut-2-enyl)-2-propanoyloxyphenyl]-3-oxoprop-1-enyl]phenyl] propanoate

C27H30O6 — CID 102395038

About [4-[(E)-3-[4-methoxy-3-(3-methylbut-2-enyl)-2-propanoyloxyphenyl]-3-oxoprop-1-enyl]phenyl] propanoate

[4-[(E)-3-[4-methoxy-3-(3-methylbut-2-enyl)-2-propanoyloxyphenyl]-3-oxoprop-1-enyl]phenyl] propanoate (PubChem CID 102395038) has the molecular formula C27H30O6 and a molecular weight of 450.53 g/mol. Its IUPAC name is [4-[(E)-3-[4-methoxy-3-(3-methylbut-2-enyl)-2-propanoyloxyphenyl]-3-oxoprop-1-enyl]phenyl] propanoate.

Molecular Properties

• Compound Name: [4-[(E)-3-[4-methoxy-3-(3-methylbut-2-enyl)-2-propanoyloxyphenyl]-3-oxoprop-1-enyl]phenyl] propanoate
• PubChem CID: 102395038
• Molecular Formula: C27H30O6
• Molecular Weight: 450.53 g/mol
• Exact Mass: 450.20
• IUPAC Name: [4-[(E)-3-[4-methoxy-3-(3-methylbut-2-enyl)-2-propanoyloxyphenyl]-3-oxoprop-1-enyl]phenyl] propanoate
• SMILES: CCC(=O)Oc1ccc(/C=C/C(=O)c2ccc(OC)c(CC=C(C)C)c2OC(=O)CC)cc1
• InChI: InChI=1S/C27H30O6/c1-6-25(29)32-20-12-9-19(10-13-20)11-16-23(28)21-15-17-24(31-5)22(14-8-18(3)4)27(21)33-26(30)7-2/h8-13,15-17H,6-7,14H2,1-5H3/b16-11+
• InChIKey: VAJUKVCMRBDGOO-LFIBNONCSA-N
• XLogP: 5.73
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.53
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-[4-methoxy-3-(3-methylbut-2-enyl)-2-propanoyloxyphenyl]-3-oxoprop-1-enyl]phenyl] propanoate?

The IUPAC name of [4-[(E)-3-[4-methoxy-3-(3-methylbut-2-enyl)-2-propanoyloxyphenyl]-3-oxoprop-1-enyl]phenyl] propanoate (CID 102395038) is [4-[(E)-3-[4-methoxy-3-(3-methylbut-2-enyl)-2-propanoyloxyphenyl]-3-oxoprop-1-enyl]phenyl] propanoate.

What is the SMILES notation for [4-[(E)-3-[4-methoxy-3-(3-methylbut-2-enyl)-2-propanoyloxyphenyl]-3-oxoprop-1-enyl]phenyl] propanoate?

The canonical SMILES for [4-[(E)-3-[4-methoxy-3-(3-methylbut-2-enyl)-2-propanoyloxyphenyl]-3-oxoprop-1-enyl]phenyl] propanoate is CCC(=O)Oc1ccc(/C=C/C(=O)c2ccc(OC)c(CC=C(C)C)c2OC(=O)CC)cc1.

What is the InChIKey of [4-[(E)-3-[4-methoxy-3-(3-methylbut-2-enyl)-2-propanoyloxyphenyl]-3-oxoprop-1-enyl]phenyl] propanoate?

The InChIKey is VAJUKVCMRBDGOO-LFIBNONCSA-N. The full InChI is InChI=1S/C27H30O6/c1-6-25(29)32-20-12-9-19(10-13-20)11-16-23(28)21-15-17-24(31-5)22(14-8-18(3)4)27(21)33-26(30)7-2/h8-13,15-17H,6-7,14H2,1-5H3/b16-11+.

What are the key properties of [4-[(E)-3-[4-methoxy-3-(3-methylbut-2-enyl)-2-propanoyloxyphenyl]-3-oxoprop-1-enyl]phenyl] propanoate?

[4-[(E)-3-[4-methoxy-3-(3-methylbut-2-enyl)-2-propanoyloxyphenyl]-3-oxoprop-1-enyl]phenyl] propanoate has a molecular weight of 450.53 g/mol, XLogP of 5.73, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(E)-3-[4-methoxy-3-(3-methylbut-2-enyl)-2-propanoyloxyphenyl]-3-oxoprop-1-enyl]phenyl] propanoate is sourced from PubChem (CID 102395038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).