(6-bromo-7-hydroxy-2-oxochromen-4-yl)methyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

C30H37BrO5 — CID 177489681

About (6-bromo-7-hydroxy-2-oxochromen-4-yl)methyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

(6-bromo-7-hydroxy-2-oxochromen-4-yl)methyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate (PubChem CID 177489681) has the molecular formula C30H37BrO5 and a molecular weight of 557.53 g/mol. Its IUPAC name is (6-bromo-7-hydroxy-2-oxochromen-4-yl)methyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate.

Molecular Properties

• Compound Name: (6-bromo-7-hydroxy-2-oxochromen-4-yl)methyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
• PubChem CID: 177489681
• Molecular Formula: C30H37BrO5
• Molecular Weight: 557.53 g/mol
• Exact Mass: 556.18
• IUPAC Name: (6-bromo-7-hydroxy-2-oxochromen-4-yl)methyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCc1cc(=O)oc2cc(O)c(Br)cc12
• InChI: InChI=1S/C30H37BrO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(33)35-23-24-20-30(34)36-28-22-27(32)26(31)21-25(24)28/h6-7,9-10,12-13,15-16,20-22,32H,2-5,8,11,14,17-19,23H2,1H3/b7-6-,10-9-,13-12-,16-15-
• InChIKey: CNCFLCNJJGEGNT-DOFZRALJSA-N
• XLogP: 8.45
• TPSA: 76.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.53
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	1
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6-bromo-7-hydroxy-2-oxochromen-4-yl)methyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?

The IUPAC name of (6-bromo-7-hydroxy-2-oxochromen-4-yl)methyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate (CID 177489681) is (6-bromo-7-hydroxy-2-oxochromen-4-yl)methyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate.

What is the SMILES notation for (6-bromo-7-hydroxy-2-oxochromen-4-yl)methyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?

The canonical SMILES for (6-bromo-7-hydroxy-2-oxochromen-4-yl)methyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCc1cc(=O)oc2cc(O)c(Br)cc12.

What is the InChIKey of (6-bromo-7-hydroxy-2-oxochromen-4-yl)methyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?

The InChIKey is CNCFLCNJJGEGNT-DOFZRALJSA-N. The full InChI is InChI=1S/C30H37BrO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29(33)35-23-24-20-30(34)36-28-22-27(32)26(31)21-25(24)28/h6-7,9-10,12-13,15-16,20-22,32H,2-5,8,11,14,17-19,23H2,1H3/b7-6-,10-9-,13-12-,16-15-.

What are the key properties of (6-bromo-7-hydroxy-2-oxochromen-4-yl)methyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?

(6-bromo-7-hydroxy-2-oxochromen-4-yl)methyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate has a molecular weight of 557.53 g/mol, XLogP of 8.45, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6-bromo-7-hydroxy-2-oxochromen-4-yl)methyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 177489681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).