methyl (2E)-2-[4,5-dimethyl-2-[[3-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]methyl]cyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate;methyl (2E)-2-[2-[(3-hydroxyphenoxy)methyl]-4,5-dimethylcyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate

C46H51F3N2O10 — CID 172938381

IUPACmethyl (2E)-2-[4,5-dimethyl-2-[[3-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]methyl]cyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate;methyl (2E)-2-[2-[(3-hydroxyphenoxy)methyl]-4,5-dimethylcyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate
SMILESCO/N=C(/C(=O)OC)C1=C(COc2cccc(O)c2)CC(C)=C(C)C1.CO/N=C(/C(=O)OC)C1=C(COc2cccc(OCc3cccc(C(F)(F)F)c3)c2)CC(C)=C(C)C1
InChIInChI=1S/C27H28F3NO5.C19H23NO5/c1-17-11-20(24(12-18(17)2)25(31-34-4)26(32)33-3)16-36-23-10-6-9-22(14-23)35-15-19-7-5-8-21(13-19)27(28,29)30;1-12-8-14(11-25-16-7-5-6-15(21)10-16)17(9-13(12)2)18(20-24-4)19(22)23-3/h5-10,13-14H,11-12,15-16H2,1-4H3;5-7,10,21H,8-9,11H2,1-4H3/b31-25+;20-18+
InChIKeyPEJKGHWZLDYJHR-WOHPGTDLSA-N
MW848.91 g/mol
LogP9.64
Rot. Bonds15

About methyl (2E)-2-[4,5-dimethyl-2-[[3-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]methyl]cyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate;methyl (2E)-2-[2-[(3-hydroxyphenoxy)methyl]-4,5-dimethylcyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate

methyl (2E)-2-[4,5-dimethyl-2-[[3-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]methyl]cyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate;methyl (2E)-2-[2-[(3-hydroxyphenoxy)methyl]-4,5-dimethylcyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate (PubChem CID 172938381) has the molecular formula C46H51F3N2O10 and a molecular weight of 848.91 g/mol. Its IUPAC name is methyl (2E)-2-[4,5-dimethyl-2-[[3-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]methyl]cyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate;methyl (2E)-2-[2-[(3-hydroxyphenoxy)methyl]-4,5-dimethylcyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate.

Molecular Properties

Compound Namemethyl (2E)-2-[4,5-dimethyl-2-[[3-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]methyl]cyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate;methyl (2E)-2-[2-[(3-hydroxyphenoxy)methyl]-4,5-dimethylcyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate
PubChem CID172938381
Molecular FormulaC46H51F3N2O10
Molecular Weight848.91 g/mol
Exact Mass848.35
IUPAC Namemethyl (2E)-2-[4,5-dimethyl-2-[[3-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]methyl]cyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate;methyl (2E)-2-[2-[(3-hydroxyphenoxy)methyl]-4,5-dimethylcyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate
SMILESCO/N=C(/C(=O)OC)C1=C(COc2cccc(O)c2)CC(C)=C(C)C1.CO/N=C(/C(=O)OC)C1=C(COc2cccc(OCc3cccc(C(F)(F)F)c3)c2)CC(C)=C(C)C1
InChIInChI=1S/C27H28F3NO5.C19H23NO5/c1-17-11-20(24(12-18(17)2)25(31-34-4)26(32)33-3)16-36-23-10-6-9-22(14-23)35-15-19-7-5-8-21(13-19)27(28,29)30;1-12-8-14(11-25-16-7-5-6-15(21)10-16)17(9-13(12)2)18(20-24-4)19(22)23-3/h5-10,13-14H,11-12,15-16H2,1-4H3;5-7,10,21H,8-9,11H2,1-4H3/b31-25+;20-18+
InChIKeyPEJKGHWZLDYJHR-WOHPGTDLSA-N
XLogP9.64
TPSA143.70 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500848.91
LogP ≤ 59.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (2E)-2-[4,5-dimethyl-2-[[3-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]methyl]cyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate;methyl (2E)-2-[2-[(3-hydroxyphenoxy)methyl]-4,5-dimethylcyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate with MolForge

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Related Compounds

methyl (2E)-2-[4,5-dimethyl-2-[[3-(4-nitrophenoxy)phenoxy]methyl]cyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate;methyl (2E)-2-[2-[(3-hydroxyphenoxy)methyl]-4,5-dimethylcyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate
CID 172923563
methyl (2E)-2-[4,5-dimethyl-2-[(4-nitrophenoxy)methyl]cyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate
CID 59907440
methyl (2Z)-2-methoxyimino-2-[2-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]acetate
CID 5472357
(2E)-2-methoxyimino-1-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]propan-1-one
CID 59967532
3-[[3-chloro-5-(trifluoromethyl)phenyl]methoxy]phenol
CID 146557507
1-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]benzene
CID 112788880
methyl 2-[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]acetate
CID 173335814
(1R)-1-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]ethanamine
CID 29016755
methyl 3-chloro-5-[[3-(trifluoromethyl)phenoxy]methyl]benzoate
CID 122475941
2-methyl-2-[2-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]ethylamino]propanamide
CID 166625545
3-[(3-methylphenyl)methoxy]phenol
CID 39243397
ethane;methyl (2Z)-2-(2-benzoyl-4,5-dimethylcyclohexa-1,4-dien-1-yl)-2-methoxyiminoacetate
CID 172929125

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[4,5-dimethyl-2-[[3-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]methyl]cyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate;methyl (2E)-2-[2-[(3-hydroxyphenoxy)methyl]-4,5-dimethylcyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate?
The IUPAC name of methyl (2E)-2-[4,5-dimethyl-2-[[3-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]methyl]cyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate;methyl (2E)-2-[2-[(3-hydroxyphenoxy)methyl]-4,5-dimethylcyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate (CID 172938381) is methyl (2E)-2-[4,5-dimethyl-2-[[3-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]methyl]cyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate;methyl (2E)-2-[2-[(3-hydroxyphenoxy)methyl]-4,5-dimethylcyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate.
What is the SMILES notation for methyl (2E)-2-[4,5-dimethyl-2-[[3-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]methyl]cyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate;methyl (2E)-2-[2-[(3-hydroxyphenoxy)methyl]-4,5-dimethylcyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate?
The canonical SMILES for methyl (2E)-2-[4,5-dimethyl-2-[[3-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]methyl]cyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate;methyl (2E)-2-[2-[(3-hydroxyphenoxy)methyl]-4,5-dimethylcyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate is CO/N=C(/C(=O)OC)C1=C(COc2cccc(O)c2)CC(C)=C(C)C1.CO/N=C(/C(=O)OC)C1=C(COc2cccc(OCc3cccc(C(F)(F)F)c3)c2)CC(C)=C(C)C1.
What is the InChIKey of methyl (2E)-2-[4,5-dimethyl-2-[[3-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]methyl]cyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate;methyl (2E)-2-[2-[(3-hydroxyphenoxy)methyl]-4,5-dimethylcyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate?
The InChIKey is PEJKGHWZLDYJHR-WOHPGTDLSA-N. The full InChI is InChI=1S/C27H28F3NO5.C19H23NO5/c1-17-11-20(24(12-18(17)2)25(31-34-4)26(32)33-3)16-36-23-10-6-9-22(14-23)35-15-19-7-5-8-21(13-19)27(28,29)30;1-12-8-14(11-25-16-7-5-6-15(21)10-16)17(9-13(12)2)18(20-24-4)19(22)23-3/h5-10,13-14H,11-12,15-16H2,1-4H3;5-7,10,21H,8-9,11H2,1-4H3/b31-25+;20-18+.
What are the key properties of methyl (2E)-2-[4,5-dimethyl-2-[[3-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]methyl]cyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate;methyl (2E)-2-[2-[(3-hydroxyphenoxy)methyl]-4,5-dimethylcyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate?
methyl (2E)-2-[4,5-dimethyl-2-[[3-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]methyl]cyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate;methyl (2E)-2-[2-[(3-hydroxyphenoxy)methyl]-4,5-dimethylcyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate has a molecular weight of 848.91 g/mol, XLogP of 9.64, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[4,5-dimethyl-2-[[3-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]methyl]cyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate;methyl (2E)-2-[2-[(3-hydroxyphenoxy)methyl]-4,5-dimethylcyclohexa-1,4-dien-1-yl]-2-methoxyiminoacetate is sourced from PubChem (CID 172938381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).