7-[3-[3-methoxy-2-prop-2-enyl-4-(pyrrolidine-1-carbonyl)phenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylic acid

C31H39NO7 — CID 15341810

About 7-[3-[3-methoxy-2-prop-2-enyl-4-(pyrrolidine-1-carbonyl)phenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylic acid

7-[3-[3-methoxy-2-prop-2-enyl-4-(pyrrolidine-1-carbonyl)phenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylic acid (PubChem CID 15341810) has the molecular formula C31H39NO7 and a molecular weight of 537.65 g/mol. Its IUPAC name is 7-[3-[3-methoxy-2-prop-2-enyl-4-(pyrrolidine-1-carbonyl)phenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylic acid.

Molecular Properties

• Compound Name: 7-[3-[3-methoxy-2-prop-2-enyl-4-(pyrrolidine-1-carbonyl)phenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylic acid
• PubChem CID: 15341810
• Molecular Formula: C31H39NO7
• Molecular Weight: 537.65 g/mol
• Exact Mass: 537.27
• IUPAC Name: 7-[3-[3-methoxy-2-prop-2-enyl-4-(pyrrolidine-1-carbonyl)phenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylic acid
• SMILES: C=CCc1c(OCCCOc2ccc3c(c2CCC)OC(C(=O)O)CC3)ccc(C(=O)N2CCCC2)c1OC
• InChI: InChI=1S/C31H39NO7/c1-4-9-22-25(14-11-21-12-15-27(31(34)35)39-28(21)22)37-19-8-20-38-26-16-13-24(29(36-3)23(26)10-5-2)30(33)32-17-6-7-18-32/h5,11,13-14,16,27H,2,4,6-10,12,15,17-20H2,1,3H3,(H,34,35)
• InChIKey: SFZRYKIWOAHMQX-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 94.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.65
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[3-[3-methoxy-2-prop-2-enyl-4-(pyrrolidine-1-carbonyl)phenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylic acid?

The IUPAC name of 7-[3-[3-methoxy-2-prop-2-enyl-4-(pyrrolidine-1-carbonyl)phenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylic acid (CID 15341810) is 7-[3-[3-methoxy-2-prop-2-enyl-4-(pyrrolidine-1-carbonyl)phenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylic acid.

What is the SMILES notation for 7-[3-[3-methoxy-2-prop-2-enyl-4-(pyrrolidine-1-carbonyl)phenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylic acid?

The canonical SMILES for 7-[3-[3-methoxy-2-prop-2-enyl-4-(pyrrolidine-1-carbonyl)phenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylic acid is C=CCc1c(OCCCOc2ccc3c(c2CCC)OC(C(=O)O)CC3)ccc(C(=O)N2CCCC2)c1OC.

What is the InChIKey of 7-[3-[3-methoxy-2-prop-2-enyl-4-(pyrrolidine-1-carbonyl)phenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylic acid?

The InChIKey is SFZRYKIWOAHMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39NO7/c1-4-9-22-25(14-11-21-12-15-27(31(34)35)39-28(21)22)37-19-8-20-38-26-16-13-24(29(36-3)23(26)10-5-2)30(33)32-17-6-7-18-32/h5,11,13-14,16,27H,2,4,6-10,12,15,17-20H2,1,3H3,(H,34,35).

What are the key properties of 7-[3-[3-methoxy-2-prop-2-enyl-4-(pyrrolidine-1-carbonyl)phenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylic acid?

7-[3-[3-methoxy-2-prop-2-enyl-4-(pyrrolidine-1-carbonyl)phenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylic acid has a molecular weight of 537.65 g/mol, XLogP of 5.24, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[3-methoxy-2-prop-2-enyl-4-(pyrrolidine-1-carbonyl)phenoxy]propoxy]-8-propyl-3,4-dihydro-2H-chromene-2-carboxylic acid is sourced from PubChem (CID 15341810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).