methyl 2-[2-fluoro-5-[(E)-[8-(4-fluoro-2-methylphenyl)-6-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]imidazol-1-yl]methyl]-4-oxochromen-3-ylidene]methyl]phenoxy]acetate

C36H35F2N3O7 — CID 168890855

IUPACmethyl 2-[2-fluoro-5-[(E)-[8-(4-fluoro-2-methylphenyl)-6-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]imidazol-1-yl]methyl]-4-oxochromen-3-ylidene]methyl]phenoxy]acetate
SMILESCOC(=O)COc1cc(/C=C2\COc3c(cc(Cn4ccn(C)c4=NC(=O)OC(C)(C)C)cc3-c3ccc(F)cc3C)C2=O)ccc1F
InChIInChI=1S/C36H35F2N3O7/c1-21-13-25(37)8-9-26(21)27-15-23(18-41-12-11-40(5)34(41)39-35(44)48-36(2,3)4)16-28-32(43)24(19-47-33(27)28)14-22-7-10-29(38)30(17-22)46-20-31(42)45-6/h7-17H,18-20H2,1-6H3/b24-14+,39-34?
InChIKeyFLZMYXVXGHIYBO-QAKBEFLWSA-N
MW659.69 g/mol
LogP6.17
Rot. Bonds7

About methyl 2-[2-fluoro-5-[(E)-[8-(4-fluoro-2-methylphenyl)-6-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]imidazol-1-yl]methyl]-4-oxochromen-3-ylidene]methyl]phenoxy]acetate

methyl 2-[2-fluoro-5-[(E)-[8-(4-fluoro-2-methylphenyl)-6-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]imidazol-1-yl]methyl]-4-oxochromen-3-ylidene]methyl]phenoxy]acetate (PubChem CID 168890855) has the molecular formula C36H35F2N3O7 and a molecular weight of 659.69 g/mol. Its IUPAC name is methyl 2-[2-fluoro-5-[(E)-[8-(4-fluoro-2-methylphenyl)-6-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]imidazol-1-yl]methyl]-4-oxochromen-3-ylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-fluoro-5-[(E)-[8-(4-fluoro-2-methylphenyl)-6-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]imidazol-1-yl]methyl]-4-oxochromen-3-ylidene]methyl]phenoxy]acetate
PubChem CID168890855
Molecular FormulaC36H35F2N3O7
Molecular Weight659.69 g/mol
Exact Mass659.24
IUPAC Namemethyl 2-[2-fluoro-5-[(E)-[8-(4-fluoro-2-methylphenyl)-6-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]imidazol-1-yl]methyl]-4-oxochromen-3-ylidene]methyl]phenoxy]acetate
SMILESCOC(=O)COc1cc(/C=C2\COc3c(cc(Cn4ccn(C)c4=NC(=O)OC(C)(C)C)cc3-c3ccc(F)cc3C)C2=O)ccc1F
InChIInChI=1S/C36H35F2N3O7/c1-21-13-25(37)8-9-26(21)27-15-23(18-41-12-11-40(5)34(41)39-35(44)48-36(2,3)4)16-28-32(43)24(19-47-33(27)28)14-22-7-10-29(38)30(17-22)46-20-31(42)45-6/h7-17H,18-20H2,1-6H3/b24-14+,39-34?
InChIKeyFLZMYXVXGHIYBO-QAKBEFLWSA-N
XLogP6.17
TPSA110.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.69
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-[2-fluoro-5-[(E)-[8-(4-fluoro-2-methylphenyl)-6-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]imidazol-1-yl]methyl]-4-oxochromen-3-ylidene]methyl]phenoxy]acetate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (NE)-N-[1-[[8-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3-[(4-fluoro-3-hydroxyphenyl)methyl]-4-oxo-2,3-dihydrochromen-6-yl]methyl]-3-methylimidazol-2-ylidene]carbamate
CID 172579246
2-[4-[(Z)-(6,8-dimethyl-4-oxochromen-3-ylidene)methyl]-2-methoxyphenoxy]-N-methylacetamide
CID 95041743
methyl 2-(2-fluoro-5-formylphenoxy)acetate
CID 168890908
methyl 2-(2,4-difluorophenoxy)acetate
CID 23434554
(3E)-8-methoxy-3-[(4-methylphenyl)methylidene]-6-[(E)-prop-1-enyl]chromen-4-one
CID 139074038
(3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-7-methoxy-8-phenylmethoxychromen-4-one
CID 10550673
(4E)-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-7-fluoro-2,3-dihydro-1-benzoxepin-5-one
CID 24650439
1-(2,5-difluorophenoxy)pentan-2-one
CID 63269916
methyl 2-[4-[(Z)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenoxy]acetate
CID 19669906
tert-butyl 2-(2,4,5-trifluorophenoxy)acetate
CID 91623166
7-[(2-amino-3-methylimidazol-3-ium-1-yl)methyl]-4-[(3,5-dimethoxyphenyl)methyl]-9-(4-fluoro-2-methylphenyl)-2,3-dihydro-1,4-benzoxazepin-5-one
CID 169488819
methyl 2-[4-[(Z)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-2-methoxyphenoxy]acetate
CID 1359908

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-fluoro-5-[(E)-[8-(4-fluoro-2-methylphenyl)-6-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]imidazol-1-yl]methyl]-4-oxochromen-3-ylidene]methyl]phenoxy]acetate?
The IUPAC name of methyl 2-[2-fluoro-5-[(E)-[8-(4-fluoro-2-methylphenyl)-6-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]imidazol-1-yl]methyl]-4-oxochromen-3-ylidene]methyl]phenoxy]acetate (CID 168890855) is methyl 2-[2-fluoro-5-[(E)-[8-(4-fluoro-2-methylphenyl)-6-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]imidazol-1-yl]methyl]-4-oxochromen-3-ylidene]methyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[2-fluoro-5-[(E)-[8-(4-fluoro-2-methylphenyl)-6-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]imidazol-1-yl]methyl]-4-oxochromen-3-ylidene]methyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[2-fluoro-5-[(E)-[8-(4-fluoro-2-methylphenyl)-6-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]imidazol-1-yl]methyl]-4-oxochromen-3-ylidene]methyl]phenoxy]acetate is COC(=O)COc1cc(/C=C2\COc3c(cc(Cn4ccn(C)c4=NC(=O)OC(C)(C)C)cc3-c3ccc(F)cc3C)C2=O)ccc1F.
What is the InChIKey of methyl 2-[2-fluoro-5-[(E)-[8-(4-fluoro-2-methylphenyl)-6-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]imidazol-1-yl]methyl]-4-oxochromen-3-ylidene]methyl]phenoxy]acetate?
The InChIKey is FLZMYXVXGHIYBO-QAKBEFLWSA-N. The full InChI is InChI=1S/C36H35F2N3O7/c1-21-13-25(37)8-9-26(21)27-15-23(18-41-12-11-40(5)34(41)39-35(44)48-36(2,3)4)16-28-32(43)24(19-47-33(27)28)14-22-7-10-29(38)30(17-22)46-20-31(42)45-6/h7-17H,18-20H2,1-6H3/b24-14+,39-34?.
What are the key properties of methyl 2-[2-fluoro-5-[(E)-[8-(4-fluoro-2-methylphenyl)-6-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]imidazol-1-yl]methyl]-4-oxochromen-3-ylidene]methyl]phenoxy]acetate?
methyl 2-[2-fluoro-5-[(E)-[8-(4-fluoro-2-methylphenyl)-6-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]imidazol-1-yl]methyl]-4-oxochromen-3-ylidene]methyl]phenoxy]acetate has a molecular weight of 659.69 g/mol, XLogP of 6.17, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-fluoro-5-[(E)-[8-(4-fluoro-2-methylphenyl)-6-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylimino]imidazol-1-yl]methyl]-4-oxochromen-3-ylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 168890855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).