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

C27H24O8 — CID 11113541

IUPAC2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenoxy)-6-propan-2-yloxy-2H-chromene-3-carboxylic acid
SMILESCOc1ccc(OC2=C(C(=O)O)C(c3ccc4c(c3)OCO4)Oc3ccc(OC(C)C)cc32)cc1
InChIInChI=1S/C27H24O8/c1-15(2)33-19-9-11-21-20(13-19)26(34-18-7-5-17(30-3)6-8-18)24(27(28)29)25(35-21)16-4-10-22-23(12-16)32-14-31-22/h4-13,15,25H,14H2,1-3H3,(H,28,29)
InChIKeyGSZJAFQLGMAJHZ-UHFFFAOYSA-N
MW476.48 g/mol
LogP5.22
Rot. Bonds7

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

2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenoxy)-6-propan-2-yloxy-2H-chromene-3-carboxylic acid (PubChem CID 11113541) has the molecular formula C27H24O8 and a molecular weight of 476.48 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenoxy)-6-propan-2-yloxy-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenoxy)-6-propan-2-yloxy-2H-chromene-3-carboxylic acid
PubChem CID11113541
Molecular FormulaC27H24O8
Molecular Weight476.48 g/mol
Exact Mass476.15
IUPAC Name2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenoxy)-6-propan-2-yloxy-2H-chromene-3-carboxylic acid
SMILESCOc1ccc(OC2=C(C(=O)O)C(c3ccc4c(c3)OCO4)Oc3ccc(OC(C)C)cc32)cc1
InChIInChI=1S/C27H24O8/c1-15(2)33-19-9-11-21-20(13-19)26(34-18-7-5-17(30-3)6-8-18)24(27(28)29)25(35-21)16-4-10-22-23(12-16)32-14-31-22/h4-13,15,25H,14H2,1-3H3,(H,28,29)
InChIKeyGSZJAFQLGMAJHZ-UHFFFAOYSA-N
XLogP5.22
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.48
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenoxy)-6-propan-2-yloxy-2H-chromene-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenoxy)-6-propan-2-yloxy-2H-chromene-3-carboxylic acid?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenoxy)-6-propan-2-yloxy-2H-chromene-3-carboxylic acid (CID 11113541) is 2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenoxy)-6-propan-2-yloxy-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenoxy)-6-propan-2-yloxy-2H-chromene-3-carboxylic acid?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenoxy)-6-propan-2-yloxy-2H-chromene-3-carboxylic acid is COc1ccc(OC2=C(C(=O)O)C(c3ccc4c(c3)OCO4)Oc3ccc(OC(C)C)cc32)cc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenoxy)-6-propan-2-yloxy-2H-chromene-3-carboxylic acid?
The InChIKey is GSZJAFQLGMAJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24O8/c1-15(2)33-19-9-11-21-20(13-19)26(34-18-7-5-17(30-3)6-8-18)24(27(28)29)25(35-21)16-4-10-22-23(12-16)32-14-31-22/h4-13,15,25H,14H2,1-3H3,(H,28,29).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenoxy)-6-propan-2-yloxy-2H-chromene-3-carboxylic acid?
2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenoxy)-6-propan-2-yloxy-2H-chromene-3-carboxylic acid has a molecular weight of 476.48 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenoxy)-6-propan-2-yloxy-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 11113541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).