methyl 3-methoxy-2-[2-[[[(1E)-1-prop-2-ynoxyimino-1-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]propan-2-ylidene]amino]oxymethyl]phenyl]prop-2-enoate

C32H29F3N2O6 — CID 172938924

IUPACmethyl 3-methoxy-2-[2-[[[(1E)-1-prop-2-ynoxyimino-1-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]propan-2-ylidene]amino]oxymethyl]phenyl]prop-2-enoate
SMILESC#CCO/N=C(/C(C)=NOCc1ccccc1C(=COC)C(=O)OC)c1ccc(OCc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C32H29F3N2O6/c1-5-17-42-37-30(22(2)36-43-20-25-10-6-7-12-28(25)29(21-39-3)31(38)40-4)24-13-15-27(16-14-24)41-19-23-9-8-11-26(18-23)32(33,34)35/h1,6-16,18,21H,17,19-20H2,2-4H3/b29-21?,36-22?,37-30-
InChIKeyHWOVSFZPVNJHCQ-GLZPKLGESA-N
MW594.59 g/mol
LogP6.39
Rot. Bonds13

About methyl 3-methoxy-2-[2-[[[(1E)-1-prop-2-ynoxyimino-1-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]propan-2-ylidene]amino]oxymethyl]phenyl]prop-2-enoate

methyl 3-methoxy-2-[2-[[[(1E)-1-prop-2-ynoxyimino-1-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]propan-2-ylidene]amino]oxymethyl]phenyl]prop-2-enoate (PubChem CID 172938924) has the molecular formula C32H29F3N2O6 and a molecular weight of 594.59 g/mol. Its IUPAC name is methyl 3-methoxy-2-[2-[[[(1E)-1-prop-2-ynoxyimino-1-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]propan-2-ylidene]amino]oxymethyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-methoxy-2-[2-[[[(1E)-1-prop-2-ynoxyimino-1-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]propan-2-ylidene]amino]oxymethyl]phenyl]prop-2-enoate
PubChem CID172938924
Molecular FormulaC32H29F3N2O6
Molecular Weight594.59 g/mol
Exact Mass594.20
IUPAC Namemethyl 3-methoxy-2-[2-[[[(1E)-1-prop-2-ynoxyimino-1-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]propan-2-ylidene]amino]oxymethyl]phenyl]prop-2-enoate
SMILESC#CCO/N=C(/C(C)=NOCc1ccccc1C(=COC)C(=O)OC)c1ccc(OCc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C32H29F3N2O6/c1-5-17-42-37-30(22(2)36-43-20-25-10-6-7-12-28(25)29(21-39-3)31(38)40-4)24-13-15-27(16-14-24)41-19-23-9-8-11-26(18-23)32(33,34)35/h1,6-16,18,21H,17,19-20H2,2-4H3/b29-21?,36-22?,37-30-
InChIKeyHWOVSFZPVNJHCQ-GLZPKLGESA-N
XLogP6.39
TPSA87.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.59
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 3-methoxy-2-[2-[[[(1E)-1-prop-2-ynoxyimino-1-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]propan-2-ylidene]amino]oxymethyl]phenyl]prop-2-enoate with MolForge

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Related Compounds

methyl 2-ethoxyimino-2-[2-[1-[[2-prop-2-ynoxyimino-2-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]ethylidene]amino]oxyethyl]phenyl]acetate
CID 173309464
methyl (E)-2-[2-[[(E)-[(1E)-1-[4-[(2,2-dibromo-1-methylcyclopropyl)methoxy]phenyl]-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 59973020
methyl 2-[2-[[[1-ethoxyimino-1-[4-[3-(trifluoromethyl)phenoxy]phenyl]but-2-en-2-yl]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 57159258
methyl (E)-3-methoxy-2-[2-[[3-(phenoxymethyl)phenoxy]methyl]phenyl]prop-2-enoate
CID 14857839
1-N-ethoxy-2-N-propoxy-1-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]propane-1,2-diimine
CID 20684469
methyl 2-[2-[[[1-[4-[2-(2,4-dichlorophenyl)ethyl]phenyl]-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 54061780
(2E)-2-methoxyimino-1-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]propan-1-one
CID 59967532
methyl 2-[2-[[[1-(4-diethoxyphosphorylphenyl)-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 72611070
methyl (E)-3-methylsulfanyl-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]prop-2-enoate
CID 11826010
methyl (E)-2-[2-[(3,5-dichloro-4-prop-2-ynoxyphenoxy)methyl]phenyl]-3-methoxyprop-2-enoate
CID 87774170
methyl 2-[2-[[[1-[4-[(2,2-dichlorocyclopropyl)methoxy]-2-fluorophenyl]-1-methoxyiminopropan-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 54325187
methyl (E)-2-[2-[[3-(hydroxymethyl)phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate
CID 70010332

Frequently Asked Questions

What is the IUPAC name of methyl 3-methoxy-2-[2-[[[(1E)-1-prop-2-ynoxyimino-1-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]propan-2-ylidene]amino]oxymethyl]phenyl]prop-2-enoate?
The IUPAC name of methyl 3-methoxy-2-[2-[[[(1E)-1-prop-2-ynoxyimino-1-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]propan-2-ylidene]amino]oxymethyl]phenyl]prop-2-enoate (CID 172938924) is methyl 3-methoxy-2-[2-[[[(1E)-1-prop-2-ynoxyimino-1-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]propan-2-ylidene]amino]oxymethyl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl 3-methoxy-2-[2-[[[(1E)-1-prop-2-ynoxyimino-1-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]propan-2-ylidene]amino]oxymethyl]phenyl]prop-2-enoate?
The canonical SMILES for methyl 3-methoxy-2-[2-[[[(1E)-1-prop-2-ynoxyimino-1-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]propan-2-ylidene]amino]oxymethyl]phenyl]prop-2-enoate is C#CCO/N=C(/C(C)=NOCc1ccccc1C(=COC)C(=O)OC)c1ccc(OCc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of methyl 3-methoxy-2-[2-[[[(1E)-1-prop-2-ynoxyimino-1-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]propan-2-ylidene]amino]oxymethyl]phenyl]prop-2-enoate?
The InChIKey is HWOVSFZPVNJHCQ-GLZPKLGESA-N. The full InChI is InChI=1S/C32H29F3N2O6/c1-5-17-42-37-30(22(2)36-43-20-25-10-6-7-12-28(25)29(21-39-3)31(38)40-4)24-13-15-27(16-14-24)41-19-23-9-8-11-26(18-23)32(33,34)35/h1,6-16,18,21H,17,19-20H2,2-4H3/b29-21?,36-22?,37-30-.
What are the key properties of methyl 3-methoxy-2-[2-[[[(1E)-1-prop-2-ynoxyimino-1-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]propan-2-ylidene]amino]oxymethyl]phenyl]prop-2-enoate?
methyl 3-methoxy-2-[2-[[[(1E)-1-prop-2-ynoxyimino-1-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]propan-2-ylidene]amino]oxymethyl]phenyl]prop-2-enoate has a molecular weight of 594.59 g/mol, XLogP of 6.39, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methoxy-2-[2-[[[(1E)-1-prop-2-ynoxyimino-1-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]propan-2-ylidene]amino]oxymethyl]phenyl]prop-2-enoate is sourced from PubChem (CID 172938924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).