methyl 2-(1,3-benzodioxol-5-yl)-6-ethoxy-4-(4-methoxyphenyl)-2H-chromene-3-carboxylate

C27H24O7 — CID 10885018

IUPACmethyl 2-(1,3-benzodioxol-5-yl)-6-ethoxy-4-(4-methoxyphenyl)-2H-chromene-3-carboxylate
SMILESCCOc1ccc2c(c1)C(c1ccc(OC)cc1)=C(C(=O)OC)C(c1ccc3c(c1)OCO3)O2
InChIInChI=1S/C27H24O7/c1-4-31-19-10-12-21-20(14-19)24(16-5-8-18(29-2)9-6-16)25(27(28)30-3)26(34-21)17-7-11-22-23(13-17)33-15-32-22/h5-14,26H,4,15H2,1-3H3
InChIKeyFXKIRUQJXCQGDV-UHFFFAOYSA-N
MW460.48 g/mol
LogP4.93
Rot. Bonds6

About methyl 2-(1,3-benzodioxol-5-yl)-6-ethoxy-4-(4-methoxyphenyl)-2H-chromene-3-carboxylate

methyl 2-(1,3-benzodioxol-5-yl)-6-ethoxy-4-(4-methoxyphenyl)-2H-chromene-3-carboxylate (PubChem CID 10885018) has the molecular formula C27H24O7 and a molecular weight of 460.48 g/mol. Its IUPAC name is methyl 2-(1,3-benzodioxol-5-yl)-6-ethoxy-4-(4-methoxyphenyl)-2H-chromene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1,3-benzodioxol-5-yl)-6-ethoxy-4-(4-methoxyphenyl)-2H-chromene-3-carboxylate
PubChem CID10885018
Molecular FormulaC27H24O7
Molecular Weight460.48 g/mol
Exact Mass460.15
IUPAC Namemethyl 2-(1,3-benzodioxol-5-yl)-6-ethoxy-4-(4-methoxyphenyl)-2H-chromene-3-carboxylate
SMILESCCOc1ccc2c(c1)C(c1ccc(OC)cc1)=C(C(=O)OC)C(c1ccc3c(c1)OCO3)O2
InChIInChI=1S/C27H24O7/c1-4-31-19-10-12-21-20(14-19)24(16-5-8-18(29-2)9-6-16)25(27(28)30-3)26(34-21)17-7-11-22-23(13-17)33-15-32-22/h5-14,26H,4,15H2,1-3H3
InChIKeyFXKIRUQJXCQGDV-UHFFFAOYSA-N
XLogP4.93
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.48
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-(1,3-benzodioxol-5-yl)-6-ethoxy-4-(4-methoxyphenyl)-2H-chromene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(4-methoxyphenyl)-6-methyl-2H-chromene-3-carboxylic acid
CID 22897789
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-phenyl-2H-chromene-3-carboxylate
CID 10883558
methyl 4-(1,3-benzodioxol-5-yl)-6-butoxy-2-(4-cyclopentyloxyphenyl)-2H-chromene-3-carboxylate
CID 10940517
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-(4-methoxyphenyl)-2H-chromene-3-carboxylate;methyl 2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-3,4-dihydro-2H-chromene-3-carboxylate;methyl 2-(1,3-benzodioxol-5-yl)-4-methyl-2H-chromene-3-carboxylate
CID 91590893
methyl 2-(1,3-benzodioxol-5-yl)-4-decoxy-6-propan-2-yloxy-2H-chromene-3-carboxylate
CID 10885878
2-(1,3-benzodioxol-5-yl)-4-(4-hydroxyphenyl)-6-propan-2-yloxy-2H-chromene-3-carboxylic acid
CID 10961277
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

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,3-benzodioxol-5-yl)-6-ethoxy-4-(4-methoxyphenyl)-2H-chromene-3-carboxylate?
The IUPAC name of methyl 2-(1,3-benzodioxol-5-yl)-6-ethoxy-4-(4-methoxyphenyl)-2H-chromene-3-carboxylate (CID 10885018) is methyl 2-(1,3-benzodioxol-5-yl)-6-ethoxy-4-(4-methoxyphenyl)-2H-chromene-3-carboxylate.
What is the SMILES notation for methyl 2-(1,3-benzodioxol-5-yl)-6-ethoxy-4-(4-methoxyphenyl)-2H-chromene-3-carboxylate?
The canonical SMILES for methyl 2-(1,3-benzodioxol-5-yl)-6-ethoxy-4-(4-methoxyphenyl)-2H-chromene-3-carboxylate is CCOc1ccc2c(c1)C(c1ccc(OC)cc1)=C(C(=O)OC)C(c1ccc3c(c1)OCO3)O2.
What is the InChIKey of methyl 2-(1,3-benzodioxol-5-yl)-6-ethoxy-4-(4-methoxyphenyl)-2H-chromene-3-carboxylate?
The InChIKey is FXKIRUQJXCQGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24O7/c1-4-31-19-10-12-21-20(14-19)24(16-5-8-18(29-2)9-6-16)25(27(28)30-3)26(34-21)17-7-11-22-23(13-17)33-15-32-22/h5-14,26H,4,15H2,1-3H3.
What are the key properties of methyl 2-(1,3-benzodioxol-5-yl)-6-ethoxy-4-(4-methoxyphenyl)-2H-chromene-3-carboxylate?
methyl 2-(1,3-benzodioxol-5-yl)-6-ethoxy-4-(4-methoxyphenyl)-2H-chromene-3-carboxylate has a molecular weight of 460.48 g/mol, XLogP of 4.93, 6 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)-6-ethoxy-4-(4-methoxyphenyl)-2H-chromene-3-carboxylate is sourced from PubChem (CID 10885018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).