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

C69H58O17 — CID 91590893

About 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

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 (PubChem CID 91590893) has the molecular formula C69H58O17 and a molecular weight of 1159.21 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 91590893
• Molecular Formula: C69H58O17
• Molecular Weight: 1159.21 g/mol
• Exact Mass: 1158.37
• IUPAC Name: 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
• SMILES: COC(=O)C1=C(C)c2ccccc2OC1c1ccc2c(c1)OCO2.COC(=O)C1=C(c2ccc(OC)cc2)c2ccccc2OC1c1ccc2c(c1)OCO2.COC(=O)C1C(c2ccc3c(c2)OCO3)Oc2ccccc2C1c1ccc(OC)cc1
• InChI: InChI=1S/C25H22O6.C25H20O6.C19H16O5/c2*1-27-17-10-7-15(8-11-17)22-18-5-3-4-6-19(18)31-24(23(22)25(26)28-2)16-9-12-20-21(13-16)30-14-29-20;1-11-13-5-3-4-6-14(13)24-18(17(11)19(20)21-2)12-7-8-15-16(9-12)23-10-22-15/h3-13,22-24H,14H2,1-2H3;3-13,24H,14H2,1-2H3;3-9,18H,10H2,1-2H3
• InChIKey: OCNYOLGOMSVVHT-UHFFFAOYSA-N
• XLogP: 12.51
• TPSA: 180.43 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1159.21
LogP ≤ 5	12.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COC(=O)C1=C(C)c2ccccc2OC1c1ccc2c(c1)OCO2.COC(=O)C1=C(c2ccc(OC)cc2)c2ccccc2OC1c1ccc2c(c1)OCO2.COC(=O)C1C(c2ccc3c(c2)OCO3)Oc2ccccc2C1c1ccc(OC)cc1.

What is the InChIKey of 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?

The InChIKey is OCNYOLGOMSVVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22O6.C25H20O6.C19H16O5/c2*1-27-17-10-7-15(8-11-17)22-18-5-3-4-6-19(18)31-24(23(22)25(26)28-2)16-9-12-20-21(13-16)30-14-29-20;1-11-13-5-3-4-6-14(13)24-18(17(11)19(20)21-2)12-7-8-15-16(9-12)23-10-22-15/h3-13,22-24H,14H2,1-2H3;3-13,24H,14H2,1-2H3;3-9,18H,10H2,1-2H3.

What are the key properties of 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?

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 has a molecular weight of 1159.21 g/mol, XLogP of 12.51, 10 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 91590893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).