[(2R,3R)-5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydrochromen-3-yl] 3-[(3,4-dimethoxybenzoyl)amino]-4-fluorobenzoate

C36H34FNO12 — CID 122179401

IUPAC[(2R,3R)-5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydrochromen-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=O
InChIInChI=1S/C36H34FNO12/c1-42-21-16-26(45-4)30-27(17-21)49-32(20-14-28(46-5)33(48-7)29(15-20)47-6)34(31(30)39)50-36(41)19-8-10-22(37)23(12-19)38-35(40)18-9-11-24(43-2)25(13-18)44-3/h8-17,32,34H,1-7H3,(H,38,40)/t32-,34+/m1/s1
InChIKeyUYSYUYLPKSNFGN-CWTKIQHKSA-N
MW691.66 g/mol
LogP5.68
Rot. Bonds12

About [(2R,3R)-5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydrochromen-3-yl] 3-[(3,4-dimethoxybenzoyl)amino]-4-fluorobenzoate

[(2R,3R)-5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydrochromen-3-yl] 3-[(3,4-dimethoxybenzoyl)amino]-4-fluorobenzoate (PubChem CID 122179401) has the molecular formula C36H34FNO12 and a molecular weight of 691.66 g/mol. Its IUPAC name is [(2R,3R)-5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydrochromen-3-yl] 3-[(3,4-dimethoxybenzoyl)amino]-4-fluorobenzoate.

Molecular Properties

Compound Name[(2R,3R)-5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydrochromen-3-yl] 3-[(3,4-dimethoxybenzoyl)amino]-4-fluorobenzoate
PubChem CID122179401
Molecular FormulaC36H34FNO12
Molecular Weight691.66 g/mol
Exact Mass691.21
IUPAC Name[(2R,3R)-5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydrochromen-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=O
InChIInChI=1S/C36H34FNO12/c1-42-21-16-26(45-4)30-27(17-21)49-32(20-14-28(46-5)33(48-7)29(15-20)47-6)34(31(30)39)50-36(41)19-8-10-22(37)23(12-19)38-35(40)18-9-11-24(43-2)25(13-18)44-3/h8-17,32,34H,1-7H3,(H,38,40)/t32-,34+/m1/s1
InChIKeyUYSYUYLPKSNFGN-CWTKIQHKSA-N
XLogP5.68
TPSA146.31 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500691.66
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze [(2R,3R)-5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydrochromen-3-yl] 3-[(3,4-dimethoxybenzoyl)amino]-4-fluorobenzoate with MolForge

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Related Compounds

[(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
[5,7-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3-(dimethylamino)-4-fluorobenzoate
CID 56846956
3,4-dimethoxy-N-(2,3,4-trifluorophenyl)benzamide
CID 4879673
N-(5-carbamoyl-2-methoxyphenyl)-3,4,5-trimethoxybenzamide
CID 55783058
N-(2,4-difluorophenyl)-3,4-dimethoxybenzamide
CID 966752
(3S)-N-(2,4-dimethoxyphenyl)-3-(4-fluorophenyl)-1-oxo-3,4-dihydroisochromene-6-carboxamide
CID 51660653
N-(2-fluoro-5-pyrrolidin-1-ylphenyl)-3,4-dimethoxybenzamide
CID 110361803
[2-(3,4-diacetyloxyphenyl)-5-hydroxy-7-methoxy-4-oxo-2,3-dihydrochromen-3-yl] acetate
CID 11259330
3-amino-N-(5-chloro-2-fluorophenyl)-4-methoxybenzamide
CID 43438163
[4-[3-acetyloxy-7-methoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydrochromen-8-yl]-7-methoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromen-3-yl] acetate
CID 162938980
3-amino-N-(2-fluorophenyl)-4-methoxybenzamide
CID 16789472
[(2R,3S)-3-(4-acetyloxy-3-methoxyphenyl)-6-[(2R,3S)-3,5,7-triacetyloxy-4-oxo-2,3-dihydrochromen-2-yl]-2,3-dihydro-1,4-benzodioxin-2-yl]methyl acetate
CID 7564629

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydrochromen-3-yl] 3-[(3,4-dimethoxybenzoyl)amino]-4-fluorobenzoate?
The IUPAC name of [(2R,3R)-5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydrochromen-3-yl] 3-[(3,4-dimethoxybenzoyl)amino]-4-fluorobenzoate (CID 122179401) is [(2R,3R)-5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydrochromen-3-yl] 3-[(3,4-dimethoxybenzoyl)amino]-4-fluorobenzoate.
What is the SMILES notation for [(2R,3R)-5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydrochromen-3-yl] 3-[(3,4-dimethoxybenzoyl)amino]-4-fluorobenzoate?
The canonical SMILES for [(2R,3R)-5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydrochromen-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=O.
What is the InChIKey of [(2R,3R)-5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydrochromen-3-yl] 3-[(3,4-dimethoxybenzoyl)amino]-4-fluorobenzoate?
The InChIKey is UYSYUYLPKSNFGN-CWTKIQHKSA-N. The full InChI is InChI=1S/C36H34FNO12/c1-42-21-16-26(45-4)30-27(17-21)49-32(20-14-28(46-5)33(48-7)29(15-20)47-6)34(31(30)39)50-36(41)19-8-10-22(37)23(12-19)38-35(40)18-9-11-24(43-2)25(13-18)44-3/h8-17,32,34H,1-7H3,(H,38,40)/t32-,34+/m1/s1.
What are the key properties of [(2R,3R)-5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydrochromen-3-yl] 3-[(3,4-dimethoxybenzoyl)amino]-4-fluorobenzoate?
[(2R,3R)-5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydrochromen-3-yl] 3-[(3,4-dimethoxybenzoyl)amino]-4-fluorobenzoate has a molecular weight of 691.66 g/mol, XLogP of 5.68, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-5,7-dimethoxy-4-oxo-2-(3,4,5-trimethoxyphenyl)-2,3-dihydrochromen-3-yl] 3-[(3,4-dimethoxybenzoyl)amino]-4-fluorobenzoate is sourced from PubChem (CID 122179401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).