[(2R,3R)-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 4-fluoro-3-[[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]benzoyl]amino]benzoate

C42H48FN3O11 — CID 166630884

IUPAC[(2R,3R)-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 4-fluoro-3-[[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]benzoyl]amino]benzoate
SMILESCOc1cc(OC)c2c(c1)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@H](OC(=O)c1ccc(F)c(NC(=O)c3ccc(OC)c(OCCN4CCN(C)CC4)c3)c1)C2
InChIInChI=1S/C42H48FN3O11/c1-45-12-14-46(15-13-45)16-17-55-35-19-25(9-11-32(35)50-3)41(47)44-31-18-26(8-10-30(31)43)42(48)57-38-24-29-33(51-4)22-28(49-2)23-34(29)56-39(38)27-20-36(52-5)40(54-7)37(21-27)53-6/h8-11,18-23,38-39H,12-17,24H2,1-7H3,(H,44,47)/t38-,39-/m1/s1
InChIKeyNRXPUDDXPZDKEP-LJEWAXOPSA-N
MW789.85 g/mol
LogP5.66
Rot. Bonds15

About [(2R,3R)-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 4-fluoro-3-[[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]benzoyl]amino]benzoate

[(2R,3R)-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 4-fluoro-3-[[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]benzoyl]amino]benzoate (PubChem CID 166630884) has the molecular formula C42H48FN3O11 and a molecular weight of 789.85 g/mol. Its IUPAC name is [(2R,3R)-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 4-fluoro-3-[[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]benzoyl]amino]benzoate.

Molecular Properties

Compound Name[(2R,3R)-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 4-fluoro-3-[[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]benzoyl]amino]benzoate
PubChem CID166630884
Molecular FormulaC42H48FN3O11
Molecular Weight789.85 g/mol
Exact Mass789.33
IUPAC Name[(2R,3R)-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 4-fluoro-3-[[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]benzoyl]amino]benzoate
SMILESCOc1cc(OC)c2c(c1)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@H](OC(=O)c1ccc(F)c(NC(=O)c3ccc(OC)c(OCCN4CCN(C)CC4)c3)c1)C2
InChIInChI=1S/C42H48FN3O11/c1-45-12-14-46(15-13-45)16-17-55-35-19-25(9-11-32(35)50-3)41(47)44-31-18-26(8-10-30(31)43)42(48)57-38-24-29-33(51-4)22-28(49-2)23-34(29)56-39(38)27-20-36(52-5)40(54-7)37(21-27)53-6/h8-11,18-23,38-39H,12-17,24H2,1-7H3,(H,44,47)/t38-,39-/m1/s1
InChIKeyNRXPUDDXPZDKEP-LJEWAXOPSA-N
XLogP5.66
TPSA135.72 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500789.85
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze [(2R,3R)-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 4-fluoro-3-[[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]benzoyl]amino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 4-fluoro-3-[[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]benzoyl]amino]benzoate?
The IUPAC name of [(2R,3R)-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 4-fluoro-3-[[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]benzoyl]amino]benzoate (CID 166630884) is [(2R,3R)-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 4-fluoro-3-[[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]benzoyl]amino]benzoate.
What is the SMILES notation for [(2R,3R)-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 4-fluoro-3-[[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]benzoyl]amino]benzoate?
The canonical SMILES for [(2R,3R)-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 4-fluoro-3-[[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]benzoyl]amino]benzoate is COc1cc(OC)c2c(c1)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@H](OC(=O)c1ccc(F)c(NC(=O)c3ccc(OC)c(OCCN4CCN(C)CC4)c3)c1)C2.
What is the InChIKey of [(2R,3R)-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 4-fluoro-3-[[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]benzoyl]amino]benzoate?
The InChIKey is NRXPUDDXPZDKEP-LJEWAXOPSA-N. The full InChI is InChI=1S/C42H48FN3O11/c1-45-12-14-46(15-13-45)16-17-55-35-19-25(9-11-32(35)50-3)41(47)44-31-18-26(8-10-30(31)43)42(48)57-38-24-29-33(51-4)22-28(49-2)23-34(29)56-39(38)27-20-36(52-5)40(54-7)37(21-27)53-6/h8-11,18-23,38-39H,12-17,24H2,1-7H3,(H,44,47)/t38-,39-/m1/s1.
What are the key properties of [(2R,3R)-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 4-fluoro-3-[[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]benzoyl]amino]benzoate?
[(2R,3R)-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 4-fluoro-3-[[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]benzoyl]amino]benzoate has a molecular weight of 789.85 g/mol, XLogP of 5.66, 15 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 4-fluoro-3-[[4-methoxy-3-[2-(4-methylpiperazin-1-yl)ethoxy]benzoyl]amino]benzoate is sourced from PubChem (CID 166630884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).