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

C36H36FNO11 — CID 71492759

IUPAC[(2R,3R)-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-[(3,4-dimethoxybenzoyl)amino]-4-fluorobenzoate
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(OC)c3)c1)C2
InChIInChI=1S/C36H36FNO11/c1-41-22-16-27(43-3)23-18-32(33(48-28(23)17-22)21-14-30(45-5)34(47-7)31(15-21)46-6)49-36(40)20-8-10-24(37)25(12-20)38-35(39)19-9-11-26(42-2)29(13-19)44-4/h8-17,32-33H,18H2,1-7H3,(H,38,39)/t32-,33-/m1/s1
InChIKeyXPNBVAOZAHYCST-CZNDPXEESA-N
MW677.68 g/mol
LogP6.04
Rot. Bonds12

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

[(2R,3R)-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-[(3,4-dimethoxybenzoyl)amino]-4-fluorobenzoate (PubChem CID 71492759) has the molecular formula C36H36FNO11 and a molecular weight of 677.68 g/mol. Its IUPAC name is [(2R,3R)-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-[(3,4-dimethoxybenzoyl)amino]-4-fluorobenzoate.

Molecular Properties

Compound Name[(2R,3R)-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-[(3,4-dimethoxybenzoyl)amino]-4-fluorobenzoate
PubChem CID71492759
Molecular FormulaC36H36FNO11
Molecular Weight677.68 g/mol
Exact Mass677.23
IUPAC Name[(2R,3R)-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-[(3,4-dimethoxybenzoyl)amino]-4-fluorobenzoate
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(OC)c3)c1)C2
InChIInChI=1S/C36H36FNO11/c1-41-22-16-27(43-3)23-18-32(33(48-28(23)17-22)21-14-30(45-5)34(47-7)31(15-21)46-6)49-36(40)20-8-10-24(37)25(12-20)38-35(39)19-9-11-26(42-2)29(13-19)44-4/h8-17,32-33H,18H2,1-7H3,(H,38,39)/t32-,33-/m1/s1
InChIKeyXPNBVAOZAHYCST-CZNDPXEESA-N
XLogP6.04
TPSA129.24 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500677.68
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze [(2R,3R)-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-[(3,4-dimethoxybenzoyl)amino]-4-fluorobenzoate 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] 3-[(3,4-dimethoxybenzoyl)amino]-4-fluorobenzoate?
The IUPAC name of [(2R,3R)-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-[(3,4-dimethoxybenzoyl)amino]-4-fluorobenzoate (CID 71492759) is [(2R,3R)-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-[(3,4-dimethoxybenzoyl)amino]-4-fluorobenzoate.
What is the SMILES notation for [(2R,3R)-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-[(3,4-dimethoxybenzoyl)amino]-4-fluorobenzoate?
The canonical SMILES for [(2R,3R)-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-[(3,4-dimethoxybenzoyl)amino]-4-fluorobenzoate 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(OC)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] 3-[(3,4-dimethoxybenzoyl)amino]-4-fluorobenzoate?
The InChIKey is XPNBVAOZAHYCST-CZNDPXEESA-N. The full InChI is InChI=1S/C36H36FNO11/c1-41-22-16-27(43-3)23-18-32(33(48-28(23)17-22)21-14-30(45-5)34(47-7)31(15-21)46-6)49-36(40)20-8-10-24(37)25(12-20)38-35(39)19-9-11-26(42-2)29(13-19)44-4/h8-17,32-33H,18H2,1-7H3,(H,38,39)/t32-,33-/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] 3-[(3,4-dimethoxybenzoyl)amino]-4-fluorobenzoate?
[(2R,3R)-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-[(3,4-dimethoxybenzoyl)amino]-4-fluorobenzoate has a molecular weight of 677.68 g/mol, XLogP of 6.04, 12 rotatable bonds, 1 hydrogen bond donors, and 11 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] 3-[(3,4-dimethoxybenzoyl)amino]-4-fluorobenzoate is sourced from PubChem (CID 71492759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).