[5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-(dimethylamino)-4-fluorobenzoate

C29H32FNO8 — CID 56846956

IUPAC[5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-(dimethylamino)-4-fluorobenzoate
SMILESCOc1cc(OC)c2c(c1)OC(c1cc(OC)c(OC)c(OC)c1)C(OC(=O)c1ccc(F)c(N(C)C)c1)C2
InChIInChI=1S/C29H32FNO8/c1-31(2)21-10-16(8-9-20(21)30)29(32)39-26-15-19-22(34-4)13-18(33-3)14-23(19)38-27(26)17-11-24(35-5)28(37-7)25(12-17)36-6/h8-14,26-27H,15H2,1-7H3
InChIKeyZJDKKAAMUGGVMU-UHFFFAOYSA-N
MW541.57 g/mol
LogP4.84
Rot. Bonds9

About [5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-(dimethylamino)-4-fluorobenzoate

[5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-(dimethylamino)-4-fluorobenzoate (PubChem CID 56846956) has the molecular formula C29H32FNO8 and a molecular weight of 541.57 g/mol. Its IUPAC name is [5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-(dimethylamino)-4-fluorobenzoate.

Molecular Properties

Compound Name[5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-(dimethylamino)-4-fluorobenzoate
PubChem CID56846956
Molecular FormulaC29H32FNO8
Molecular Weight541.57 g/mol
Exact Mass541.21
IUPAC Name[5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-(dimethylamino)-4-fluorobenzoate
SMILESCOc1cc(OC)c2c(c1)OC(c1cc(OC)c(OC)c(OC)c1)C(OC(=O)c1ccc(F)c(N(C)C)c1)C2
InChIInChI=1S/C29H32FNO8/c1-31(2)21-10-16(8-9-20(21)30)29(32)39-26-15-19-22(34-4)13-18(33-3)14-23(19)38-27(26)17-11-24(35-5)28(37-7)25(12-17)36-6/h8-14,26-27H,15H2,1-7H3
InChIKeyZJDKKAAMUGGVMU-UHFFFAOYSA-N
XLogP4.84
TPSA84.92 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.57
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-(dimethylamino)-4-fluorobenzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-(dimethylamino)-4-fluorobenzoate?
The IUPAC name of [5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-(dimethylamino)-4-fluorobenzoate (CID 56846956) is [5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-(dimethylamino)-4-fluorobenzoate.
What is the SMILES notation for [5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-(dimethylamino)-4-fluorobenzoate?
The canonical SMILES for [5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-(dimethylamino)-4-fluorobenzoate is COc1cc(OC)c2c(c1)OC(c1cc(OC)c(OC)c(OC)c1)C(OC(=O)c1ccc(F)c(N(C)C)c1)C2.
What is the InChIKey of [5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-(dimethylamino)-4-fluorobenzoate?
The InChIKey is ZJDKKAAMUGGVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FNO8/c1-31(2)21-10-16(8-9-20(21)30)29(32)39-26-15-19-22(34-4)13-18(33-3)14-23(19)38-27(26)17-11-24(35-5)28(37-7)25(12-17)36-6/h8-14,26-27H,15H2,1-7H3.
What are the key properties of [5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-(dimethylamino)-4-fluorobenzoate?
[5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-(dimethylamino)-4-fluorobenzoate has a molecular weight of 541.57 g/mol, XLogP of 4.84, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-(dimethylamino)-4-fluorobenzoate is sourced from PubChem (CID 56846956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).