3-[2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-oxoethyl]-8-methyl-7-[3-(2-methylpropylamino)propoxy]chromen-2-one

C30H37NO5 — CID 162237167

About 3-[2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-oxoethyl]-8-methyl-7-[3-(2-methylpropylamino)propoxy]chromen-2-one

3-[2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-oxoethyl]-8-methyl-7-[3-(2-methylpropylamino)propoxy]chromen-2-one (PubChem CID 162237167) has the molecular formula C30H37NO5 and a molecular weight of 491.63 g/mol. Its IUPAC name is 3-[2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-oxoethyl]-8-methyl-7-[3-(2-methylpropylamino)propoxy]chromen-2-one.

Molecular Properties

• Compound Name: 3-[2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-oxoethyl]-8-methyl-7-[3-(2-methylpropylamino)propoxy]chromen-2-one
• PubChem CID: 162237167
• Molecular Formula: C30H37NO5
• Molecular Weight: 491.63 g/mol
• Exact Mass: 491.27
• IUPAC Name: 3-[2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-oxoethyl]-8-methyl-7-[3-(2-methylpropylamino)propoxy]chromen-2-one
• SMILES: CC(C)=CCc1cc(C(=O)Cc2cc3ccc(OCCCNCC(C)C)c(C)c3oc2=O)ccc1O
• InChI: InChI=1S/C30H37NO5/c1-19(2)7-8-22-15-23(9-11-26(22)32)27(33)17-25-16-24-10-12-28(21(5)29(24)36-30(25)34)35-14-6-13-31-18-20(3)4/h7,9-12,15-16,20,31-32H,6,8,13-14,17-18H2,1-5H3
• InChIKey: ZWFFMMWBICYITH-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 88.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.63
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 3-[2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-oxoethyl]-8-methyl-7-[3-(2-methylpropylamino)propoxy]chromen-2-one?

The IUPAC name of 3-[2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-oxoethyl]-8-methyl-7-[3-(2-methylpropylamino)propoxy]chromen-2-one (CID 162237167) is 3-[2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-oxoethyl]-8-methyl-7-[3-(2-methylpropylamino)propoxy]chromen-2-one.

What is the SMILES notation for 3-[2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-oxoethyl]-8-methyl-7-[3-(2-methylpropylamino)propoxy]chromen-2-one?

The canonical SMILES for 3-[2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-oxoethyl]-8-methyl-7-[3-(2-methylpropylamino)propoxy]chromen-2-one is CC(C)=CCc1cc(C(=O)Cc2cc3ccc(OCCCNCC(C)C)c(C)c3oc2=O)ccc1O.

What is the InChIKey of 3-[2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-oxoethyl]-8-methyl-7-[3-(2-methylpropylamino)propoxy]chromen-2-one?

The InChIKey is ZWFFMMWBICYITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37NO5/c1-19(2)7-8-22-15-23(9-11-26(22)32)27(33)17-25-16-24-10-12-28(21(5)29(24)36-30(25)34)35-14-6-13-31-18-20(3)4/h7,9-12,15-16,20,31-32H,6,8,13-14,17-18H2,1-5H3.

What are the key properties of 3-[2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-oxoethyl]-8-methyl-7-[3-(2-methylpropylamino)propoxy]chromen-2-one?

3-[2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-oxoethyl]-8-methyl-7-[3-(2-methylpropylamino)propoxy]chromen-2-one has a molecular weight of 491.63 g/mol, XLogP of 5.76, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-oxoethyl]-8-methyl-7-[3-(2-methylpropylamino)propoxy]chromen-2-one is sourced from PubChem (CID 162237167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).