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

C28H26O7 — CID 10994374

IUPAC2-(1,3-benzodioxol-5-yl)-4-[(4-methoxyphenyl)methyl]-6-propan-2-yloxy-2H-chromene-3-carboxylic acid
SMILESCOc1ccc(CC2=C(C(=O)O)C(c3ccc4c(c3)OCO4)Oc3ccc(OC(C)C)cc32)cc1
InChIInChI=1S/C28H26O7/c1-16(2)34-20-9-11-23-21(14-20)22(12-17-4-7-19(31-3)8-5-17)26(28(29)30)27(35-23)18-6-10-24-25(13-18)33-15-32-24/h4-11,13-14,16,27H,12,15H2,1-3H3,(H,29,30)
InChIKeyPYKKWGNJQPRNLU-UHFFFAOYSA-N
MW474.51 g/mol
LogP5.43
Rot. Bonds7

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

2-(1,3-benzodioxol-5-yl)-4-[(4-methoxyphenyl)methyl]-6-propan-2-yloxy-2H-chromene-3-carboxylic acid (PubChem CID 10994374) has the molecular formula C28H26O7 and a molecular weight of 474.51 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-4-[(4-methoxyphenyl)methyl]-6-propan-2-yloxy-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-4-[(4-methoxyphenyl)methyl]-6-propan-2-yloxy-2H-chromene-3-carboxylic acid
PubChem CID10994374
Molecular FormulaC28H26O7
Molecular Weight474.51 g/mol
Exact Mass474.17
IUPAC Name2-(1,3-benzodioxol-5-yl)-4-[(4-methoxyphenyl)methyl]-6-propan-2-yloxy-2H-chromene-3-carboxylic acid
SMILESCOc1ccc(CC2=C(C(=O)O)C(c3ccc4c(c3)OCO4)Oc3ccc(OC(C)C)cc32)cc1
InChIInChI=1S/C28H26O7/c1-16(2)34-20-9-11-23-21(14-20)22(12-17-4-7-19(31-3)8-5-17)26(28(29)30)27(35-23)18-6-10-24-25(13-18)33-15-32-24/h4-11,13-14,16,27H,12,15H2,1-3H3,(H,29,30)
InChIKeyPYKKWGNJQPRNLU-UHFFFAOYSA-N
XLogP5.43
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.51
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-4-[(4-methoxyphenyl)methyl]-6-propan-2-yloxy-2H-chromene-3-carboxylic acid?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-4-[(4-methoxyphenyl)methyl]-6-propan-2-yloxy-2H-chromene-3-carboxylic acid (CID 10994374) is 2-(1,3-benzodioxol-5-yl)-4-[(4-methoxyphenyl)methyl]-6-propan-2-yloxy-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-4-[(4-methoxyphenyl)methyl]-6-propan-2-yloxy-2H-chromene-3-carboxylic acid?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-4-[(4-methoxyphenyl)methyl]-6-propan-2-yloxy-2H-chromene-3-carboxylic acid is COc1ccc(CC2=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-methoxyphenyl)methyl]-6-propan-2-yloxy-2H-chromene-3-carboxylic acid?
The InChIKey is PYKKWGNJQPRNLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26O7/c1-16(2)34-20-9-11-23-21(14-20)22(12-17-4-7-19(31-3)8-5-17)26(28(29)30)27(35-23)18-6-10-24-25(13-18)33-15-32-24/h4-11,13-14,16,27H,12,15H2,1-3H3,(H,29,30).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-4-[(4-methoxyphenyl)methyl]-6-propan-2-yloxy-2H-chromene-3-carboxylic acid?
2-(1,3-benzodioxol-5-yl)-4-[(4-methoxyphenyl)methyl]-6-propan-2-yloxy-2H-chromene-3-carboxylic acid has a molecular weight of 474.51 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-4-[(4-methoxyphenyl)methyl]-6-propan-2-yloxy-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 10994374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).