2-(1,3-benzodioxol-5-yl)-4-pentyl-6-propan-2-yloxy-2H-chromene-3-carboxylic acid

C25H28O6 — CID 11144344

IUPAC2-(1,3-benzodioxol-5-yl)-4-pentyl-6-propan-2-yloxy-2H-chromene-3-carboxylic acid
SMILESCCCCCC1=C(C(=O)O)C(c2ccc3c(c2)OCO3)Oc2ccc(OC(C)C)cc21
InChIInChI=1S/C25H28O6/c1-4-5-6-7-18-19-13-17(30-15(2)3)9-11-20(19)31-24(23(18)25(26)27)16-8-10-21-22(12-16)29-14-28-21/h8-13,15,24H,4-7,14H2,1-3H3,(H,26,27)
InChIKeyNXTFWIYFQRCCLO-UHFFFAOYSA-N
MW424.49 g/mol
LogP5.75
Rot. Bonds8

About 2-(1,3-benzodioxol-5-yl)-4-pentyl-6-propan-2-yloxy-2H-chromene-3-carboxylic acid

2-(1,3-benzodioxol-5-yl)-4-pentyl-6-propan-2-yloxy-2H-chromene-3-carboxylic acid (PubChem CID 11144344) has the molecular formula C25H28O6 and a molecular weight of 424.49 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-4-pentyl-6-propan-2-yloxy-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-4-pentyl-6-propan-2-yloxy-2H-chromene-3-carboxylic acid
PubChem CID11144344
Molecular FormulaC25H28O6
Molecular Weight424.49 g/mol
Exact Mass424.19
IUPAC Name2-(1,3-benzodioxol-5-yl)-4-pentyl-6-propan-2-yloxy-2H-chromene-3-carboxylic acid
SMILESCCCCCC1=C(C(=O)O)C(c2ccc3c(c2)OCO3)Oc2ccc(OC(C)C)cc21
InChIInChI=1S/C25H28O6/c1-4-5-6-7-18-19-13-17(30-15(2)3)9-11-20(19)31-24(23(18)25(26)27)16-8-10-21-22(12-16)29-14-28-21/h8-13,15,24H,4-7,14H2,1-3H3,(H,26,27)
InChIKeyNXTFWIYFQRCCLO-UHFFFAOYSA-N
XLogP5.75
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.49
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-4-pentyl-6-propan-2-yloxy-2H-chromene-3-carboxylic acid?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-4-pentyl-6-propan-2-yloxy-2H-chromene-3-carboxylic acid (CID 11144344) is 2-(1,3-benzodioxol-5-yl)-4-pentyl-6-propan-2-yloxy-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-4-pentyl-6-propan-2-yloxy-2H-chromene-3-carboxylic acid?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-4-pentyl-6-propan-2-yloxy-2H-chromene-3-carboxylic acid is CCCCCC1=C(C(=O)O)C(c2ccc3c(c2)OCO3)Oc2ccc(OC(C)C)cc21.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-4-pentyl-6-propan-2-yloxy-2H-chromene-3-carboxylic acid?
The InChIKey is NXTFWIYFQRCCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O6/c1-4-5-6-7-18-19-13-17(30-15(2)3)9-11-20(19)31-24(23(18)25(26)27)16-8-10-21-22(12-16)29-14-28-21/h8-13,15,24H,4-7,14H2,1-3H3,(H,26,27).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-4-pentyl-6-propan-2-yloxy-2H-chromene-3-carboxylic acid?
2-(1,3-benzodioxol-5-yl)-4-pentyl-6-propan-2-yloxy-2H-chromene-3-carboxylic acid has a molecular weight of 424.49 g/mol, XLogP of 5.75, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-4-pentyl-6-propan-2-yloxy-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 11144344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).