4-[2-[[[2-hydroxy-3-(2-methoxy-4-prop-2-enylphenoxy)propyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid

C30H33NO6 — CID 20627899

About 4-[2-[[[2-hydroxy-3-(2-methoxy-4-prop-2-enylphenoxy)propyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid

4-[2-[[[2-hydroxy-3-(2-methoxy-4-prop-2-enylphenoxy)propyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid (PubChem CID 20627899) has the molecular formula C30H33NO6 and a molecular weight of 503.60 g/mol. Its IUPAC name is 4-[2-[[[2-hydroxy-3-(2-methoxy-4-prop-2-enylphenoxy)propyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[[[2-hydroxy-3-(2-methoxy-4-prop-2-enylphenoxy)propyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid
• PubChem CID: 20627899
• Molecular Formula: C30H33NO6
• Molecular Weight: 503.60 g/mol
• Exact Mass: 503.23
• IUPAC Name: 4-[2-[[[2-hydroxy-3-(2-methoxy-4-prop-2-enylphenoxy)propyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid
• SMILES: C=CCc1ccc(OCC(O)CNCC2CCc3cc(-c4ccc(C(=O)O)cc4)ccc3O2)c(OC)c1
• InChI: InChI=1S/C30H33NO6/c1-3-4-20-5-13-28(29(15-20)35-2)36-19-25(32)17-31-18-26-12-10-24-16-23(11-14-27(24)37-26)21-6-8-22(9-7-21)30(33)34/h3,5-9,11,13-16,25-26,31-32H,1,4,10,12,17-19H2,2H3,(H,33,34)
• InChIKey: AQFULUBEVHFHIM-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 97.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.60
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[[2-hydroxy-3-(2-methoxy-4-prop-2-enylphenoxy)propyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid?

The IUPAC name of 4-[2-[[[2-hydroxy-3-(2-methoxy-4-prop-2-enylphenoxy)propyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid (CID 20627899) is 4-[2-[[[2-hydroxy-3-(2-methoxy-4-prop-2-enylphenoxy)propyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid.

What is the SMILES notation for 4-[2-[[[2-hydroxy-3-(2-methoxy-4-prop-2-enylphenoxy)propyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid?

The canonical SMILES for 4-[2-[[[2-hydroxy-3-(2-methoxy-4-prop-2-enylphenoxy)propyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid is C=CCc1ccc(OCC(O)CNCC2CCc3cc(-c4ccc(C(=O)O)cc4)ccc3O2)c(OC)c1.

What is the InChIKey of 4-[2-[[[2-hydroxy-3-(2-methoxy-4-prop-2-enylphenoxy)propyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid?

The InChIKey is AQFULUBEVHFHIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33NO6/c1-3-4-20-5-13-28(29(15-20)35-2)36-19-25(32)17-31-18-26-12-10-24-16-23(11-14-27(24)37-26)21-6-8-22(9-7-21)30(33)34/h3,5-9,11,13-16,25-26,31-32H,1,4,10,12,17-19H2,2H3,(H,33,34).

What are the key properties of 4-[2-[[[2-hydroxy-3-(2-methoxy-4-prop-2-enylphenoxy)propyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid?

4-[2-[[[2-hydroxy-3-(2-methoxy-4-prop-2-enylphenoxy)propyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid has a molecular weight of 503.60 g/mol, XLogP of 4.51, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[[2-hydroxy-3-(2-methoxy-4-prop-2-enylphenoxy)propyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid is sourced from PubChem (CID 20627899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).