2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-6-methyl-2H-chromene-3-carboxylic acid

C25H20O6 — CID 22897789

IUPAC2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-6-methyl-2H-chromene-3-carboxylic acid
SMILESCOc1ccc(C2=C(C(=O)O)C(c3ccc4c(c3)OCO4)Oc3ccc(C)cc32)cc1
InChIInChI=1S/C25H20O6/c1-14-3-9-19-18(11-14)22(15-4-7-17(28-2)8-5-15)23(25(26)27)24(31-19)16-6-10-20-21(12-16)30-13-29-20/h3-12,24H,13H2,1-2H3,(H,26,27)
InChIKeyMKPGDUZHTCSWET-UHFFFAOYSA-N
MW416.43 g/mol
LogP4.75
Rot. Bonds4

About 2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-6-methyl-2H-chromene-3-carboxylic acid

2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-6-methyl-2H-chromene-3-carboxylic acid (PubChem CID 22897789) has the molecular formula C25H20O6 and a molecular weight of 416.43 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-6-methyl-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-6-methyl-2H-chromene-3-carboxylic acid
PubChem CID22897789
Molecular FormulaC25H20O6
Molecular Weight416.43 g/mol
Exact Mass416.13
IUPAC Name2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-6-methyl-2H-chromene-3-carboxylic acid
SMILESCOc1ccc(C2=C(C(=O)O)C(c3ccc4c(c3)OCO4)Oc3ccc(C)cc32)cc1
InChIInChI=1S/C25H20O6/c1-14-3-9-19-18(11-14)22(15-4-7-17(28-2)8-5-15)23(25(26)27)24(31-19)16-6-10-20-21(12-16)30-13-29-20/h3-12,24H,13H2,1-2H3,(H,26,27)
InChIKeyMKPGDUZHTCSWET-UHFFFAOYSA-N
XLogP4.75
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-6-methyl-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

Related Compounds

2-(1,3-benzodioxol-5-yl)-4-(4-hydroxyphenyl)-6-propan-2-yloxy-2H-chromene-3-carboxylic acid
CID 10961277
methyl 2-(1,3-benzodioxol-5-yl)-4,6-dimethyl-2H-chromene-3-carboxylate;methyl 2,4-bis(1,3-benzodioxol-5-yl)-6-methyl-2H-chromene-3-carboxylate
CID 162263627
propan-2-yl (2R)-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-6-propan-2-yloxy-2H-chromene-3-carboxylate
CID 101208558
methyl 2-(1,3-benzodioxol-5-yl)-6-ethoxy-4-(4-methoxyphenyl)-2H-chromene-3-carboxylate
CID 10885018
2,4-bis(4-methoxyphenyl)-6-propan-2-yloxy-2H-chromene-3-carboxylic acid
CID 11762081
2-(1,3-benzodioxol-5-yl)-4-methoxy-6-propan-2-yloxy-2H-chromene-3-carboxylic acid
CID 10992620
methyl 2-(1,3-benzodioxol-5-yl)-4-phenyl-2H-chromene-3-carboxylate
CID 10883558
methyl 2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-2H-chromene-3-carboxylate;methyl 2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-3,4-dihydro-2H-chromene-3-carboxylate;methyl 2-(1,3-benzodioxol-5-yl)-4-methyl-2H-chromene-3-carboxylate
CID 91590893
(5S)-5-(1,3-benzodioxol-5-yl)-2-(ethoxymethyl)-7-(4-methoxyphenyl)-5H-cyclopenta[b]pyridine-6-carboxylic acid
CID 101344679
(5S)-5-(1,3-benzodioxol-5-yl)-2-butyl-7-(4-methoxyphenyl)-5H-cyclopenta[b]pyridine-6-carboxylic acid
CID 101344670
propan-2-yl 2-(1,3-benzodioxol-5-yl)-4-methoxy-6-propan-2-yloxy-2H-chromene-3-carboxylate
CID 11015437
2-(1,3-benzodioxol-5-yl)-6-propan-2-yloxy-4-propoxy-2H-chromene-3-carboxylic acid
CID 11026025

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-6-methyl-2H-chromene-3-carboxylic acid?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-6-methyl-2H-chromene-3-carboxylic acid (CID 22897789) is 2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-6-methyl-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-6-methyl-2H-chromene-3-carboxylic acid?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-6-methyl-2H-chromene-3-carboxylic acid is COc1ccc(C2=C(C(=O)O)C(c3ccc4c(c3)OCO4)Oc3ccc(C)cc32)cc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-6-methyl-2H-chromene-3-carboxylic acid?
The InChIKey is MKPGDUZHTCSWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20O6/c1-14-3-9-19-18(11-14)22(15-4-7-17(28-2)8-5-15)23(25(26)27)24(31-19)16-6-10-20-21(12-16)30-13-29-20/h3-12,24H,13H2,1-2H3,(H,26,27).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-6-methyl-2H-chromene-3-carboxylic acid?
2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-6-methyl-2H-chromene-3-carboxylic acid has a molecular weight of 416.43 g/mol, XLogP of 4.75, 4 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-(4-methoxyphenyl)-6-methyl-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 22897789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).