12-[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxydodecyl prop-2-enoate

C37H50O5 — CID 162487863

About 12-[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxydodecyl prop-2-enoate

12-[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxydodecyl prop-2-enoate (PubChem CID 162487863) has the molecular formula C37H50O5 and a molecular weight of 574.80 g/mol. Its IUPAC name is 12-[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxydodecyl prop-2-enoate.

Molecular Properties

• Compound Name: 12-[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxydodecyl prop-2-enoate
• PubChem CID: 162487863
• Molecular Formula: C37H50O5
• Molecular Weight: 574.80 g/mol
• Exact Mass: 574.37
• IUPAC Name: 12-[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxydodecyl prop-2-enoate
• SMILES: C=CC(=O)OCCCCCCCCCCCCOc1ccc2cc(-c3ccc(CCCCC)cc3CC)c(=O)oc2c1
• InChI: InChI=1S/C37H50O5/c1-4-7-16-19-29-20-23-33(30(5-2)26-29)34-27-31-21-22-32(28-35(31)42-37(34)39)40-24-17-14-12-10-8-9-11-13-15-18-25-41-36(38)6-3/h6,20-23,26-28H,3-5,7-19,24-25H2,1-2H3
• InChIKey: FQNBXTKMHPEHBY-UHFFFAOYSA-N
• XLogP: 9.76
• TPSA: 65.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 21
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.80
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxydodecyl prop-2-enoate?

The IUPAC name of 12-[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxydodecyl prop-2-enoate (CID 162487863) is 12-[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxydodecyl prop-2-enoate.

What is the SMILES notation for 12-[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxydodecyl prop-2-enoate?

The canonical SMILES for 12-[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxydodecyl prop-2-enoate is C=CC(=O)OCCCCCCCCCCCCOc1ccc2cc(-c3ccc(CCCCC)cc3CC)c(=O)oc2c1.

What is the InChIKey of 12-[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxydodecyl prop-2-enoate?

The InChIKey is FQNBXTKMHPEHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50O5/c1-4-7-16-19-29-20-23-33(30(5-2)26-29)34-27-31-21-22-32(28-35(31)42-37(34)39)40-24-17-14-12-10-8-9-11-13-15-18-25-41-36(38)6-3/h6,20-23,26-28H,3-5,7-19,24-25H2,1-2H3.

What are the key properties of 12-[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxydodecyl prop-2-enoate?

12-[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxydodecyl prop-2-enoate has a molecular weight of 574.80 g/mol, XLogP of 9.76, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[3-(2-ethyl-4-pentylphenyl)-2-oxochromen-7-yl]oxydodecyl prop-2-enoate is sourced from PubChem (CID 162487863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).