[3-dodecanoyloxy-4-[3-(4-methoxy-2-phenylmethoxyphenyl)-3-oxoprop-1-enyl]phenyl] dodecanoate

C47H64O7 — CID 139826514

About [3-dodecanoyloxy-4-[3-(4-methoxy-2-phenylmethoxyphenyl)-3-oxoprop-1-enyl]phenyl] dodecanoate

[3-dodecanoyloxy-4-[3-(4-methoxy-2-phenylmethoxyphenyl)-3-oxoprop-1-enyl]phenyl] dodecanoate (PubChem CID 139826514) has the molecular formula C47H64O7 and a molecular weight of 741.02 g/mol. Its IUPAC name is [3-dodecanoyloxy-4-[3-(4-methoxy-2-phenylmethoxyphenyl)-3-oxoprop-1-enyl]phenyl] dodecanoate.

Molecular Properties

• Compound Name: [3-dodecanoyloxy-4-[3-(4-methoxy-2-phenylmethoxyphenyl)-3-oxoprop-1-enyl]phenyl] dodecanoate
• PubChem CID: 139826514
• Molecular Formula: C47H64O7
• Molecular Weight: 741.02 g/mol
• Exact Mass: 740.47
• IUPAC Name: [3-dodecanoyloxy-4-[3-(4-methoxy-2-phenylmethoxyphenyl)-3-oxoprop-1-enyl]phenyl] dodecanoate
• SMILES: CCCCCCCCCCCC(=O)Oc1ccc(C=CC(=O)c2ccc(OC)cc2OCc2ccccc2)c(OC(=O)CCCCCCCCCCC)c1
• InChI: InChI=1S/C47H64O7/c1-4-6-8-10-12-14-16-18-23-27-46(49)53-41-31-29-39(44(36-41)54-47(50)28-24-19-17-15-13-11-9-7-5-2)30-34-43(48)42-33-32-40(51-3)35-45(42)52-37-38-25-21-20-22-26-38/h20-22,25-26,29-36H,4-19,23-24,27-28,37H2,1-3H3
• InChIKey: ZFUXBWXYOSMCIP-UHFFFAOYSA-N
• XLogP: 12.82
• TPSA: 88.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 29
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.02
LogP ≤ 5	12.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 [3-dodecanoyloxy-4-[3-(4-methoxy-2-phenylmethoxyphenyl)-3-oxoprop-1-enyl]phenyl] dodecanoate?

The IUPAC name of [3-dodecanoyloxy-4-[3-(4-methoxy-2-phenylmethoxyphenyl)-3-oxoprop-1-enyl]phenyl] dodecanoate (CID 139826514) is [3-dodecanoyloxy-4-[3-(4-methoxy-2-phenylmethoxyphenyl)-3-oxoprop-1-enyl]phenyl] dodecanoate.

What is the SMILES notation for [3-dodecanoyloxy-4-[3-(4-methoxy-2-phenylmethoxyphenyl)-3-oxoprop-1-enyl]phenyl] dodecanoate?

The canonical SMILES for [3-dodecanoyloxy-4-[3-(4-methoxy-2-phenylmethoxyphenyl)-3-oxoprop-1-enyl]phenyl] dodecanoate is CCCCCCCCCCCC(=O)Oc1ccc(C=CC(=O)c2ccc(OC)cc2OCc2ccccc2)c(OC(=O)CCCCCCCCCCC)c1.

What is the InChIKey of [3-dodecanoyloxy-4-[3-(4-methoxy-2-phenylmethoxyphenyl)-3-oxoprop-1-enyl]phenyl] dodecanoate?

The InChIKey is ZFUXBWXYOSMCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H64O7/c1-4-6-8-10-12-14-16-18-23-27-46(49)53-41-31-29-39(44(36-41)54-47(50)28-24-19-17-15-13-11-9-7-5-2)30-34-43(48)42-33-32-40(51-3)35-45(42)52-37-38-25-21-20-22-26-38/h20-22,25-26,29-36H,4-19,23-24,27-28,37H2,1-3H3.

What are the key properties of [3-dodecanoyloxy-4-[3-(4-methoxy-2-phenylmethoxyphenyl)-3-oxoprop-1-enyl]phenyl] dodecanoate?

[3-dodecanoyloxy-4-[3-(4-methoxy-2-phenylmethoxyphenyl)-3-oxoprop-1-enyl]phenyl] dodecanoate has a molecular weight of 741.02 g/mol, XLogP of 12.82, 29 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-dodecanoyloxy-4-[3-(4-methoxy-2-phenylmethoxyphenyl)-3-oxoprop-1-enyl]phenyl] dodecanoate is sourced from PubChem (CID 139826514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).