propan-2-yl (2R)-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-6-propan-2-yloxy-2H-chromene-3-carboxylate

C30H30O7 — CID 101208558

IUPACpropan-2-yl (2R)-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-6-propan-2-yloxy-2H-chromene-3-carboxylate
SMILESCOc1ccc(C2=C(C(=O)OC(C)C)[C@@H](c3ccc4c(c3)OCO4)Oc3ccc(OC(C)C)cc32)cc1
InChIInChI=1S/C30H30O7/c1-17(2)35-22-11-13-24-23(15-22)27(19-6-9-21(32-5)10-7-19)28(30(31)36-18(3)4)29(37-24)20-8-12-25-26(14-20)34-16-33-25/h6-15,17-18,29H,16H2,1-5H3/t29-/m1/s1
InChIKeyVBMNEYGBDILLNU-GDLZYMKVSA-N
MW502.56 g/mol
LogP6.10
Rot. Bonds7

About propan-2-yl (2R)-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-6-propan-2-yloxy-2H-chromene-3-carboxylate

propan-2-yl (2R)-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-6-propan-2-yloxy-2H-chromene-3-carboxylate (PubChem CID 101208558) has the molecular formula C30H30O7 and a molecular weight of 502.56 g/mol. Its IUPAC name is propan-2-yl (2R)-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-6-propan-2-yloxy-2H-chromene-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (2R)-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-6-propan-2-yloxy-2H-chromene-3-carboxylate
PubChem CID101208558
Molecular FormulaC30H30O7
Molecular Weight502.56 g/mol
Exact Mass502.20
IUPAC Namepropan-2-yl (2R)-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-6-propan-2-yloxy-2H-chromene-3-carboxylate
SMILESCOc1ccc(C2=C(C(=O)OC(C)C)[C@@H](c3ccc4c(c3)OCO4)Oc3ccc(OC(C)C)cc32)cc1
InChIInChI=1S/C30H30O7/c1-17(2)35-22-11-13-24-23(15-22)27(19-6-9-21(32-5)10-7-19)28(30(31)36-18(3)4)29(37-24)20-8-12-25-26(14-20)34-16-33-25/h6-15,17-18,29H,16H2,1-5H3/t29-/m1/s1
InChIKeyVBMNEYGBDILLNU-GDLZYMKVSA-N
XLogP6.10
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.56
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

propan-2-yl 2-(1,3-benzodioxol-5-yl)-4-methoxy-6-propan-2-yloxy-2H-chromene-3-carboxylate
CID 11015437
methyl 2-(1,3-benzodioxol-5-yl)-6-ethoxy-4-(4-methoxyphenyl)-2H-chromene-3-carboxylate
CID 10885018
2-(1,3-benzodioxol-5-yl)-4-(4-hydroxyphenyl)-6-propan-2-yloxy-2H-chromene-3-carboxylic acid
CID 10961277
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
methyl 2-(1,3-benzodioxol-5-yl)-4-decoxy-6-propan-2-yloxy-2H-chromene-3-carboxylate
CID 10885878
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
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-(1,3-benzodioxol-5-yl)-6-propan-2-yloxy-4-propoxy-2H-chromene-3-carboxylic acid
CID 11026025
methyl 2-(1,3-benzodioxol-5-yl)-4-phenyl-2H-chromene-3-carboxylate
CID 10883558
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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R)-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-6-propan-2-yloxy-2H-chromene-3-carboxylate?
The IUPAC name of propan-2-yl (2R)-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-6-propan-2-yloxy-2H-chromene-3-carboxylate (CID 101208558) is propan-2-yl (2R)-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-6-propan-2-yloxy-2H-chromene-3-carboxylate.
What is the SMILES notation for propan-2-yl (2R)-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-6-propan-2-yloxy-2H-chromene-3-carboxylate?
The canonical SMILES for propan-2-yl (2R)-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-6-propan-2-yloxy-2H-chromene-3-carboxylate is COc1ccc(C2=C(C(=O)OC(C)C)[C@@H](c3ccc4c(c3)OCO4)Oc3ccc(OC(C)C)cc32)cc1.
What is the InChIKey of propan-2-yl (2R)-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-6-propan-2-yloxy-2H-chromene-3-carboxylate?
The InChIKey is VBMNEYGBDILLNU-GDLZYMKVSA-N. The full InChI is InChI=1S/C30H30O7/c1-17(2)35-22-11-13-24-23(15-22)27(19-6-9-21(32-5)10-7-19)28(30(31)36-18(3)4)29(37-24)20-8-12-25-26(14-20)34-16-33-25/h6-15,17-18,29H,16H2,1-5H3/t29-/m1/s1.
What are the key properties of propan-2-yl (2R)-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-6-propan-2-yloxy-2H-chromene-3-carboxylate?
propan-2-yl (2R)-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-6-propan-2-yloxy-2H-chromene-3-carboxylate has a molecular weight of 502.56 g/mol, XLogP of 6.10, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2R)-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-6-propan-2-yloxy-2H-chromene-3-carboxylate is sourced from PubChem (CID 101208558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).