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

C26H22O7 — CID 10961277

IUPAC2-(1,3-benzodioxol-5-yl)-4-(4-hydroxyphenyl)-6-propan-2-yloxy-2H-chromene-3-carboxylic acid
SMILESCC(C)Oc1ccc2c(c1)C(c1ccc(O)cc1)=C(C(=O)O)C(c1ccc3c(c1)OCO3)O2
InChIInChI=1S/C26H22O7/c1-14(2)32-18-8-10-20-19(12-18)23(15-3-6-17(27)7-4-15)24(26(28)29)25(33-20)16-5-9-21-22(11-16)31-13-30-21/h3-12,14,25,27H,13H2,1-2H3,(H,28,29)
InChIKeyHWVMJVABFQFFPJ-UHFFFAOYSA-N
MW446.46 g/mol
LogP4.93
Rot. Bonds5

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

2-(1,3-benzodioxol-5-yl)-4-(4-hydroxyphenyl)-6-propan-2-yloxy-2H-chromene-3-carboxylic acid (PubChem CID 10961277) has the molecular formula C26H22O7 and a molecular weight of 446.46 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-4-(4-hydroxyphenyl)-6-propan-2-yloxy-2H-chromene-3-carboxylic acid.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-4-(4-hydroxyphenyl)-6-propan-2-yloxy-2H-chromene-3-carboxylic acid
PubChem CID10961277
Molecular FormulaC26H22O7
Molecular Weight446.46 g/mol
Exact Mass446.14
IUPAC Name2-(1,3-benzodioxol-5-yl)-4-(4-hydroxyphenyl)-6-propan-2-yloxy-2H-chromene-3-carboxylic acid
SMILESCC(C)Oc1ccc2c(c1)C(c1ccc(O)cc1)=C(C(=O)O)C(c1ccc3c(c1)OCO3)O2
InChIInChI=1S/C26H22O7/c1-14(2)32-18-8-10-20-19(12-18)23(15-3-6-17(27)7-4-15)24(26(28)29)25(33-20)16-5-9-21-22(11-16)31-13-30-21/h3-12,14,25,27H,13H2,1-2H3,(H,28,29)
InChIKeyHWVMJVABFQFFPJ-UHFFFAOYSA-N
XLogP4.93
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-methoxy-6-propan-2-yloxy-2H-chromene-3-carboxylic acid
CID 10992620
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
2-(1,3-benzodioxol-5-yl)-6-propan-2-yloxy-4-propoxy-2H-chromene-3-carboxylic acid
CID 11026025
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-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
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)-6-ethoxy-4-(4-methoxyphenyl)-2H-chromene-3-carboxylate
CID 10885018
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)-4-phenyl-2H-chromene-3-carboxylate
CID 10883558
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

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-4-(4-hydroxyphenyl)-6-propan-2-yloxy-2H-chromene-3-carboxylic acid?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-4-(4-hydroxyphenyl)-6-propan-2-yloxy-2H-chromene-3-carboxylic acid (CID 10961277) is 2-(1,3-benzodioxol-5-yl)-4-(4-hydroxyphenyl)-6-propan-2-yloxy-2H-chromene-3-carboxylic acid.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-4-(4-hydroxyphenyl)-6-propan-2-yloxy-2H-chromene-3-carboxylic acid?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-4-(4-hydroxyphenyl)-6-propan-2-yloxy-2H-chromene-3-carboxylic acid is CC(C)Oc1ccc2c(c1)C(c1ccc(O)cc1)=C(C(=O)O)C(c1ccc3c(c1)OCO3)O2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-4-(4-hydroxyphenyl)-6-propan-2-yloxy-2H-chromene-3-carboxylic acid?
The InChIKey is HWVMJVABFQFFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22O7/c1-14(2)32-18-8-10-20-19(12-18)23(15-3-6-17(27)7-4-15)24(26(28)29)25(33-20)16-5-9-21-22(11-16)31-13-30-21/h3-12,14,25,27H,13H2,1-2H3,(H,28,29).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-4-(4-hydroxyphenyl)-6-propan-2-yloxy-2H-chromene-3-carboxylic acid?
2-(1,3-benzodioxol-5-yl)-4-(4-hydroxyphenyl)-6-propan-2-yloxy-2H-chromene-3-carboxylic acid has a molecular weight of 446.46 g/mol, XLogP of 4.93, 5 rotatable bonds, 2 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-hydroxyphenyl)-6-propan-2-yloxy-2H-chromene-3-carboxylic acid is sourced from PubChem (CID 10961277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).