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

C23H24O7 — CID 11026025

IUPAC2-(1,3-benzodioxol-5-yl)-6-propan-2-yloxy-4-propoxy-2H-chromene-3-carboxylic acid
SMILESCCCOC1=C(C(=O)O)C(c2ccc3c(c2)OCO3)Oc2ccc(OC(C)C)cc21
InChIInChI=1S/C23H24O7/c1-4-9-26-22-16-11-15(29-13(2)3)6-8-17(16)30-21(20(22)23(24)25)14-5-7-18-19(10-14)28-12-27-18/h5-8,10-11,13,21H,4,9,12H2,1-3H3,(H,24,25)
InChIKeyPICOWOXEXWMNKL-UHFFFAOYSA-N
MW412.44 g/mol
LogP4.56
Rot. Bonds7

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

2-(1,3-benzodioxol-5-yl)-6-propan-2-yloxy-4-propoxy-2H-chromene-3-carboxylic acid (PubChem CID 11026025) has the molecular formula C23H24O7 and a molecular weight of 412.44 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-6-propan-2-yloxy-4-propoxy-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-6-propan-2-yloxy-4-propoxy-2H-chromene-3-carboxylic acid
PubChem CID11026025
Molecular FormulaC23H24O7
Molecular Weight412.44 g/mol
Exact Mass412.15
IUPAC Name2-(1,3-benzodioxol-5-yl)-6-propan-2-yloxy-4-propoxy-2H-chromene-3-carboxylic acid
SMILESCCCOC1=C(C(=O)O)C(c2ccc3c(c2)OCO3)Oc2ccc(OC(C)C)cc21
InChIInChI=1S/C23H24O7/c1-4-9-26-22-16-11-15(29-13(2)3)6-8-17(16)30-21(20(22)23(24)25)14-5-7-18-19(10-14)28-12-27-18/h5-8,10-11,13,21H,4,9,12H2,1-3H3,(H,24,25)
InChIKeyPICOWOXEXWMNKL-UHFFFAOYSA-N
XLogP4.56
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-benzodioxol-5-yl)-4-methoxy-6-propan-2-yloxy-2H-chromene-3-carboxylic acid
CID 10992620
2-(1,3-benzodioxol-5-yl)-6-butoxy-4-propan-2-yloxy-2H-chromene-3-carboxylic acid;methyl 2-(1,3-benzodioxol-5-yl)-6-butoxy-4-propan-2-yloxy-2H-chromene-3-carboxylate
CID 162148419
methyl 2-(1,3-benzodioxol-5-yl)-4-decoxy-6-propan-2-yloxy-2H-chromene-3-carboxylate
CID 10885878
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)-4-(4-hydroxyphenyl)-6-propan-2-yloxy-2H-chromene-3-carboxylic acid
CID 10961277
propan-2-yl (2R)-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-6-propan-2-yloxy-2H-chromene-3-carboxylate
CID 101208558
2-(1,3-benzodioxol-5-yl)-4-(5-methylthiophen-2-yl)-7-propan-2-yloxy-2,5-dihydro-1-benzoxepine-3-carboxylic acid
CID 142247614
methyl 2-(1,3-benzodioxol-5-yl)-4-methyl-6-propan-2-yloxy-2H-chromene-3-carboxylate;methyl 2-(1,3-benzodioxol-5-yl)-4-oxo-6-propan-2-yloxy-2,3-dihydrochromene-3-carboxylate
CID 161050989
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-propan-2-yloxy-4-[(1Z,3E)-1-sulfanylpenta-1,3-dienyl]-2H-chromene-3-carboxylic acid
CID 142845195
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-(4-methoxyphenyl)-6-methyl-2H-chromene-3-carboxylic acid
CID 22897789

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-6-propan-2-yloxy-4-propoxy-2H-chromene-3-carboxylic acid?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-6-propan-2-yloxy-4-propoxy-2H-chromene-3-carboxylic acid (CID 11026025) is 2-(1,3-benzodioxol-5-yl)-6-propan-2-yloxy-4-propoxy-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-6-propan-2-yloxy-4-propoxy-2H-chromene-3-carboxylic acid?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-6-propan-2-yloxy-4-propoxy-2H-chromene-3-carboxylic acid is CCCOC1=C(C(=O)O)C(c2ccc3c(c2)OCO3)Oc2ccc(OC(C)C)cc21.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-6-propan-2-yloxy-4-propoxy-2H-chromene-3-carboxylic acid?
The InChIKey is PICOWOXEXWMNKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O7/c1-4-9-26-22-16-11-15(29-13(2)3)6-8-17(16)30-21(20(22)23(24)25)14-5-7-18-19(10-14)28-12-27-18/h5-8,10-11,13,21H,4,9,12H2,1-3H3,(H,24,25).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-6-propan-2-yloxy-4-propoxy-2H-chromene-3-carboxylic acid?
2-(1,3-benzodioxol-5-yl)-6-propan-2-yloxy-4-propoxy-2H-chromene-3-carboxylic acid has a molecular weight of 412.44 g/mol, XLogP of 4.56, 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)-6-propan-2-yloxy-4-propoxy-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 11026025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).