3-(1,3-benzodioxol-5-yl)-N-[3-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-2H-chromen-4-yl]-2,2-difluorocyclopropane-1-carboxamide

C30H29F2NO7 — CID 121345196

About 3-(1,3-benzodioxol-5-yl)-N-[3-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-2H-chromen-4-yl]-2,2-difluorocyclopropane-1-carboxamide

3-(1,3-benzodioxol-5-yl)-N-[3-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-2H-chromen-4-yl]-2,2-difluorocyclopropane-1-carboxamide (PubChem CID 121345196) has the molecular formula C30H29F2NO7 and a molecular weight of 553.56 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-[3-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-2H-chromen-4-yl]-2,2-difluorocyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 3-(1,3-benzodioxol-5-yl)-N-[3-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-2H-chromen-4-yl]-2,2-difluorocyclopropane-1-carboxamide
• PubChem CID: 121345196
• Molecular Formula: C30H29F2NO7
• Molecular Weight: 553.56 g/mol
• Exact Mass: 553.19
• IUPAC Name: 3-(1,3-benzodioxol-5-yl)-N-[3-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-2H-chromen-4-yl]-2,2-difluorocyclopropane-1-carboxamide
• SMILES: COc1ccc2c(c1)C(NC(=O)C1C(c3ccc4c(c3)OCO4)C1(F)F)C(Cc1ccc(OC)c(OC)c1)CO2
• InChI: InChI=1S/C30H29F2NO7/c1-35-19-6-9-21-20(13-19)28(18(14-38-21)10-16-4-7-22(36-2)24(11-16)37-3)33-29(34)27-26(30(27,31)32)17-5-8-23-25(12-17)40-15-39-23/h4-9,11-13,18,26-28H,10,14-15H2,1-3H3,(H,33,34)
• InChIKey: OXJKQBRMQJZXAQ-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 84.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.56
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[3-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-2H-chromen-4-yl]-2,2-difluorocyclopropane-1-carboxamide?

The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[3-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-2H-chromen-4-yl]-2,2-difluorocyclopropane-1-carboxamide (CID 121345196) is 3-(1,3-benzodioxol-5-yl)-N-[3-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-2H-chromen-4-yl]-2,2-difluorocyclopropane-1-carboxamide.

What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-[3-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-2H-chromen-4-yl]-2,2-difluorocyclopropane-1-carboxamide?

The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-[3-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-2H-chromen-4-yl]-2,2-difluorocyclopropane-1-carboxamide is COc1ccc2c(c1)C(NC(=O)C1C(c3ccc4c(c3)OCO4)C1(F)F)C(Cc1ccc(OC)c(OC)c1)CO2.

What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-[3-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-2H-chromen-4-yl]-2,2-difluorocyclopropane-1-carboxamide?

The InChIKey is OXJKQBRMQJZXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F2NO7/c1-35-19-6-9-21-20(13-19)28(18(14-38-21)10-16-4-7-22(36-2)24(11-16)37-3)33-29(34)27-26(30(27,31)32)17-5-8-23-25(12-17)40-15-39-23/h4-9,11-13,18,26-28H,10,14-15H2,1-3H3,(H,33,34).

What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-[3-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-2H-chromen-4-yl]-2,2-difluorocyclopropane-1-carboxamide?

3-(1,3-benzodioxol-5-yl)-N-[3-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-2H-chromen-4-yl]-2,2-difluorocyclopropane-1-carboxamide has a molecular weight of 553.56 g/mol, XLogP of 4.90, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzodioxol-5-yl)-N-[3-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3,4-dihydro-2H-chromen-4-yl]-2,2-difluorocyclopropane-1-carboxamide is sourced from PubChem (CID 121345196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).