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

C31H40O7 — CID 10885878

IUPACmethyl 2-(1,3-benzodioxol-5-yl)-4-decoxy-6-propan-2-yloxy-2H-chromene-3-carboxylate
SMILESCCCCCCCCCCOC1=C(C(=O)OC)C(c2ccc3c(c2)OCO3)Oc2ccc(OC(C)C)cc21
InChIInChI=1S/C31H40O7/c1-5-6-7-8-9-10-11-12-17-34-30-24-19-23(37-21(2)3)14-16-25(24)38-29(28(30)31(32)33-4)22-13-15-26-27(18-22)36-20-35-26/h13-16,18-19,21,29H,5-12,17,20H2,1-4H3
InChIKeyNJGCKIHYQRYOQT-UHFFFAOYSA-N
MW524.65 g/mol
LogP7.38
Rot. Bonds14

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

methyl 2-(1,3-benzodioxol-5-yl)-4-decoxy-6-propan-2-yloxy-2H-chromene-3-carboxylate (PubChem CID 10885878) has the molecular formula C31H40O7 and a molecular weight of 524.65 g/mol. Its IUPAC name is methyl 2-(1,3-benzodioxol-5-yl)-4-decoxy-6-propan-2-yloxy-2H-chromene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1,3-benzodioxol-5-yl)-4-decoxy-6-propan-2-yloxy-2H-chromene-3-carboxylate
PubChem CID10885878
Molecular FormulaC31H40O7
Molecular Weight524.65 g/mol
Exact Mass524.28
IUPAC Namemethyl 2-(1,3-benzodioxol-5-yl)-4-decoxy-6-propan-2-yloxy-2H-chromene-3-carboxylate
SMILESCCCCCCCCCCOC1=C(C(=O)OC)C(c2ccc3c(c2)OCO3)Oc2ccc(OC(C)C)cc21
InChIInChI=1S/C31H40O7/c1-5-6-7-8-9-10-11-12-17-34-30-24-19-23(37-21(2)3)14-16-25(24)38-29(28(30)31(32)33-4)22-13-15-26-27(18-22)36-20-35-26/h13-16,18-19,21,29H,5-12,17,20H2,1-4H3
InChIKeyNJGCKIHYQRYOQT-UHFFFAOYSA-N
XLogP7.38
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.65
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 2-(1,3-benzodioxol-5-yl)-4-decoxy-6-propan-2-yloxy-2H-chromene-3-carboxylate with MolForge

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Related Compounds

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)-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)-4-methoxy-6-propan-2-yloxy-2H-chromene-3-carboxylic acid
CID 10992620
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
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
methyl 4-(1,3-benzodioxol-5-yl)-6-butoxy-2-(4-cyclopentyloxyphenyl)-2H-chromene-3-carboxylate
CID 10940517
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-phenyl-2H-chromene-3-carboxylate
CID 10883558
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
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,3-benzodioxol-5-yl)-4-decoxy-6-propan-2-yloxy-2H-chromene-3-carboxylate?
The IUPAC name of methyl 2-(1,3-benzodioxol-5-yl)-4-decoxy-6-propan-2-yloxy-2H-chromene-3-carboxylate (CID 10885878) is methyl 2-(1,3-benzodioxol-5-yl)-4-decoxy-6-propan-2-yloxy-2H-chromene-3-carboxylate.
What is the SMILES notation for methyl 2-(1,3-benzodioxol-5-yl)-4-decoxy-6-propan-2-yloxy-2H-chromene-3-carboxylate?
The canonical SMILES for methyl 2-(1,3-benzodioxol-5-yl)-4-decoxy-6-propan-2-yloxy-2H-chromene-3-carboxylate is CCCCCCCCCCOC1=C(C(=O)OC)C(c2ccc3c(c2)OCO3)Oc2ccc(OC(C)C)cc21.
What is the InChIKey of methyl 2-(1,3-benzodioxol-5-yl)-4-decoxy-6-propan-2-yloxy-2H-chromene-3-carboxylate?
The InChIKey is NJGCKIHYQRYOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40O7/c1-5-6-7-8-9-10-11-12-17-34-30-24-19-23(37-21(2)3)14-16-25(24)38-29(28(30)31(32)33-4)22-13-15-26-27(18-22)36-20-35-26/h13-16,18-19,21,29H,5-12,17,20H2,1-4H3.
What are the key properties of methyl 2-(1,3-benzodioxol-5-yl)-4-decoxy-6-propan-2-yloxy-2H-chromene-3-carboxylate?
methyl 2-(1,3-benzodioxol-5-yl)-4-decoxy-6-propan-2-yloxy-2H-chromene-3-carboxylate has a molecular weight of 524.65 g/mol, XLogP of 7.38, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,3-benzodioxol-5-yl)-4-decoxy-6-propan-2-yloxy-2H-chromene-3-carboxylate is sourced from PubChem (CID 10885878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).