[(2S,3S)-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 4-fluoro-3-[(3,4,5-trimethoxybenzoyl)amino]benzoate

C37H38FNO12 — CID 166633984

About [(2S,3S)-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 4-fluoro-3-[(3,4,5-trimethoxybenzoyl)amino]benzoate

[(2S,3S)-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 4-fluoro-3-[(3,4,5-trimethoxybenzoyl)amino]benzoate (PubChem CID 166633984) has the molecular formula C37H38FNO12 and a molecular weight of 707.70 g/mol. Its IUPAC name is [(2S,3S)-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 4-fluoro-3-[(3,4,5-trimethoxybenzoyl)amino]benzoate.

Molecular Properties

• Compound Name: [(2S,3S)-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 4-fluoro-3-[(3,4,5-trimethoxybenzoyl)amino]benzoate
• PubChem CID: 166633984
• Molecular Formula: C37H38FNO12
• Molecular Weight: 707.70 g/mol
• Exact Mass: 707.24
• IUPAC Name: [(2S,3S)-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 4-fluoro-3-[(3,4,5-trimethoxybenzoyl)amino]benzoate
• SMILES: COc1cc(OC)c2c(c1)O[C@@H](c1cc(OC)c(OC)c(OC)c1)[C@@H](OC(=O)c1ccc(F)c(NC(=O)c3cc(OC)c(OC)c(OC)c3)c1)C2
• InChI: InChI=1S/C37H38FNO12/c1-42-22-16-26(43-2)23-18-32(33(50-27(23)17-22)20-12-28(44-3)34(48-7)29(13-20)45-4)51-37(41)19-9-10-24(38)25(11-19)39-36(40)21-14-30(46-5)35(49-8)31(15-21)47-6/h9-17,32-33H,18H2,1-8H3,(H,39,40)/t32-,33-/m0/s1
• InChIKey: VNMQONKZFZQPCT-LQJZCPKCSA-N
• XLogP: 6.05
• TPSA: 138.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	707.70
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 4-fluoro-3-[(3,4,5-trimethoxybenzoyl)amino]benzoate?

The IUPAC name of [(2S,3S)-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 4-fluoro-3-[(3,4,5-trimethoxybenzoyl)amino]benzoate (CID 166633984) is [(2S,3S)-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 4-fluoro-3-[(3,4,5-trimethoxybenzoyl)amino]benzoate.

What is the SMILES notation for [(2S,3S)-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 4-fluoro-3-[(3,4,5-trimethoxybenzoyl)amino]benzoate?

The canonical SMILES for [(2S,3S)-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 4-fluoro-3-[(3,4,5-trimethoxybenzoyl)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)c3cc(OC)c(OC)c(OC)c3)c1)C2.

What is the InChIKey of [(2S,3S)-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 4-fluoro-3-[(3,4,5-trimethoxybenzoyl)amino]benzoate?

The InChIKey is VNMQONKZFZQPCT-LQJZCPKCSA-N. The full InChI is InChI=1S/C37H38FNO12/c1-42-22-16-26(43-2)23-18-32(33(50-27(23)17-22)20-12-28(44-3)34(48-7)29(13-20)45-4)51-37(41)19-9-10-24(38)25(11-19)39-36(40)21-14-30(46-5)35(49-8)31(15-21)47-6/h9-17,32-33H,18H2,1-8H3,(H,39,40)/t32-,33-/m0/s1.

What are the key properties of [(2S,3S)-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 4-fluoro-3-[(3,4,5-trimethoxybenzoyl)amino]benzoate?

[(2S,3S)-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 4-fluoro-3-[(3,4,5-trimethoxybenzoyl)amino]benzoate has a molecular weight of 707.70 g/mol, XLogP of 6.05, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S)-5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 4-fluoro-3-[(3,4,5-trimethoxybenzoyl)amino]benzoate is sourced from PubChem (CID 166633984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).