methyl 2-[2-[N-acetyloxy-C-[3-(trifluoromethyl)phenyl]carbonimidoyl]phenyl]-3-methoxyprop-2-enoate

C21H18F3NO5 — CID 54167798

IUPACmethyl 2-[2-[N-acetyloxy-C-[3-(trifluoromethyl)phenyl]carbonimidoyl]phenyl]-3-methoxyprop-2-enoate
SMILESCOC=C(C(=O)OC)c1ccccc1C(=NOC(C)=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H18F3NO5/c1-13(26)30-25-19(14-7-6-8-15(11-14)21(22,23)24)17-10-5-4-9-16(17)18(12-28-2)20(27)29-3/h4-12H,1-3H3
InChIKeyOSWKCBUJPHAGSG-UHFFFAOYSA-N
MW421.37 g/mol
LogP4.18
Rot. Bonds6

About methyl 2-[2-[N-acetyloxy-C-[3-(trifluoromethyl)phenyl]carbonimidoyl]phenyl]-3-methoxyprop-2-enoate

methyl 2-[2-[N-acetyloxy-C-[3-(trifluoromethyl)phenyl]carbonimidoyl]phenyl]-3-methoxyprop-2-enoate (PubChem CID 54167798) has the molecular formula C21H18F3NO5 and a molecular weight of 421.37 g/mol. Its IUPAC name is methyl 2-[2-[N-acetyloxy-C-[3-(trifluoromethyl)phenyl]carbonimidoyl]phenyl]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[2-[N-acetyloxy-C-[3-(trifluoromethyl)phenyl]carbonimidoyl]phenyl]-3-methoxyprop-2-enoate
PubChem CID54167798
Molecular FormulaC21H18F3NO5
Molecular Weight421.37 g/mol
Exact Mass421.11
IUPAC Namemethyl 2-[2-[N-acetyloxy-C-[3-(trifluoromethyl)phenyl]carbonimidoyl]phenyl]-3-methoxyprop-2-enoate
SMILESCOC=C(C(=O)OC)c1ccccc1C(=NOC(C)=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H18F3NO5/c1-13(26)30-25-19(14-7-6-8-15(11-14)21(22,23)24)17-10-5-4-9-16(17)18(12-28-2)20(27)29-3/h4-12H,1-3H3
InChIKeyOSWKCBUJPHAGSG-UHFFFAOYSA-N
XLogP4.18
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.37
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Trifloxystrobin
CID 11664966
Methyl (2E)-(methoxyimino)(2-((((Z)-(1-(3-(trifluoromethyl)phenyl)ethylidene)amino)oxy)methyl)phenyl)acetate
CID 5493321
(2E)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetic acid
CID 22899348
Methyl (2Z)-(methoxyimino)(2-((((E)-(1-(3-(trifluoromethyl)phenyl)ethylidene)amino)oxy)methyl)phenyl)acetate
CID 9578570
(2Z)-2-methoxyimino-2-[2-[[(Z)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetic acid
CID 99719160
methyl (2E)-2-methoxyimino-2-[2-[[1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate
CID 141391089
Methyl (methoxyimino)(2-((((1-(3-(trifluoromethyl)phenyl)ethylidene)amino)oxy)methyl)phenyl)acetate
CID 213016
trifloxystrobin TP3
CID 21989277
Methyl (2Z)-(methoxyimino)(2-((((Z)-(1-(3-(trifluoromethyl)phenyl)ethylidene)amino)oxy)methyl)phenyl)acetate
CID 53627428
methyl (2E)-2-methoxyimino-2-[2-[(1E,3E)-4-[2-(trifluoromethyl)phenyl]buta-1,3-dienyl]phenyl]acetate
CID 44368851
methyl (E)-3-methoxy-2-[2-[[(E)-1-[2-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]prop-2-enoate
CID 44368964
methyl (E)-2-[2-[(1E,3E)-4-[2,4-bis(trifluoromethyl)phenyl]buta-1,3-dienyl]phenyl]-3-methoxyprop-2-enoate
CID 9890263

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[N-acetyloxy-C-[3-(trifluoromethyl)phenyl]carbonimidoyl]phenyl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl 2-[2-[N-acetyloxy-C-[3-(trifluoromethyl)phenyl]carbonimidoyl]phenyl]-3-methoxyprop-2-enoate (CID 54167798) is methyl 2-[2-[N-acetyloxy-C-[3-(trifluoromethyl)phenyl]carbonimidoyl]phenyl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl 2-[2-[N-acetyloxy-C-[3-(trifluoromethyl)phenyl]carbonimidoyl]phenyl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl 2-[2-[N-acetyloxy-C-[3-(trifluoromethyl)phenyl]carbonimidoyl]phenyl]-3-methoxyprop-2-enoate is COC=C(C(=O)OC)c1ccccc1C(=NOC(C)=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl 2-[2-[N-acetyloxy-C-[3-(trifluoromethyl)phenyl]carbonimidoyl]phenyl]-3-methoxyprop-2-enoate?
The InChIKey is OSWKCBUJPHAGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3NO5/c1-13(26)30-25-19(14-7-6-8-15(11-14)21(22,23)24)17-10-5-4-9-16(17)18(12-28-2)20(27)29-3/h4-12H,1-3H3.
What are the key properties of methyl 2-[2-[N-acetyloxy-C-[3-(trifluoromethyl)phenyl]carbonimidoyl]phenyl]-3-methoxyprop-2-enoate?
methyl 2-[2-[N-acetyloxy-C-[3-(trifluoromethyl)phenyl]carbonimidoyl]phenyl]-3-methoxyprop-2-enoate has a molecular weight of 421.37 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[N-acetyloxy-C-[3-(trifluoromethyl)phenyl]carbonimidoyl]phenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 54167798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).