methyl 2-[2-[[[1-ethoxyimino-1-[4-[3-(trifluoromethyl)phenoxy]phenyl]butan-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate

C31H31F3N2O6 — CID 54314376

IUPACmethyl 2-[2-[[[1-ethoxyimino-1-[4-[3-(trifluoromethyl)phenoxy]phenyl]butan-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate
SMILESCCON=C(C(CC)=NOCc1ccccc1C(=COC)C(=O)OC)c1ccc(Oc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C31H31F3N2O6/c1-5-28(35-41-19-22-10-7-8-13-26(22)27(20-38-3)30(37)39-4)29(36-40-6-2)21-14-16-24(17-15-21)42-25-12-9-11-23(18-25)31(32,33)34/h7-18,20H,5-6,19H2,1-4H3
InChIKeySNCYTADUADFCIM-UHFFFAOYSA-N
MW584.59 g/mol
LogP7.38
Rot. Bonds13

About methyl 2-[2-[[[1-ethoxyimino-1-[4-[3-(trifluoromethyl)phenoxy]phenyl]butan-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate

methyl 2-[2-[[[1-ethoxyimino-1-[4-[3-(trifluoromethyl)phenoxy]phenyl]butan-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate (PubChem CID 54314376) has the molecular formula C31H31F3N2O6 and a molecular weight of 584.59 g/mol. Its IUPAC name is methyl 2-[2-[[[1-ethoxyimino-1-[4-[3-(trifluoromethyl)phenoxy]phenyl]butan-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[2-[[[1-ethoxyimino-1-[4-[3-(trifluoromethyl)phenoxy]phenyl]butan-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate
PubChem CID54314376
Molecular FormulaC31H31F3N2O6
Molecular Weight584.59 g/mol
Exact Mass584.21
IUPAC Namemethyl 2-[2-[[[1-ethoxyimino-1-[4-[3-(trifluoromethyl)phenoxy]phenyl]butan-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate
SMILESCCON=C(C(CC)=NOCc1ccccc1C(=COC)C(=O)OC)c1ccc(Oc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C31H31F3N2O6/c1-5-28(35-41-19-22-10-7-8-13-26(22)27(20-38-3)30(37)39-4)29(36-40-6-2)21-14-16-24(17-15-21)42-25-12-9-11-23(18-25)31(32,33)34/h7-18,20H,5-6,19H2,1-4H3
InChIKeySNCYTADUADFCIM-UHFFFAOYSA-N
XLogP7.38
TPSA87.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.59
LogP ≤ 57.38
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[[1-ethoxyimino-1-[4-[3-(trifluoromethyl)phenoxy]phenyl]butan-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl 2-[2-[[[1-ethoxyimino-1-[4-[3-(trifluoromethyl)phenoxy]phenyl]butan-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate (CID 54314376) is methyl 2-[2-[[[1-ethoxyimino-1-[4-[3-(trifluoromethyl)phenoxy]phenyl]butan-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl 2-[2-[[[1-ethoxyimino-1-[4-[3-(trifluoromethyl)phenoxy]phenyl]butan-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl 2-[2-[[[1-ethoxyimino-1-[4-[3-(trifluoromethyl)phenoxy]phenyl]butan-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate is CCON=C(C(CC)=NOCc1ccccc1C(=COC)C(=O)OC)c1ccc(Oc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of methyl 2-[2-[[[1-ethoxyimino-1-[4-[3-(trifluoromethyl)phenoxy]phenyl]butan-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
The InChIKey is SNCYTADUADFCIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N2O6/c1-5-28(35-41-19-22-10-7-8-13-26(22)27(20-38-3)30(37)39-4)29(36-40-6-2)21-14-16-24(17-15-21)42-25-12-9-11-23(18-25)31(32,33)34/h7-18,20H,5-6,19H2,1-4H3.
What are the key properties of methyl 2-[2-[[[1-ethoxyimino-1-[4-[3-(trifluoromethyl)phenoxy]phenyl]butan-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate?
methyl 2-[2-[[[1-ethoxyimino-1-[4-[3-(trifluoromethyl)phenoxy]phenyl]butan-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate has a molecular weight of 584.59 g/mol, XLogP of 7.38, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[[1-ethoxyimino-1-[4-[3-(trifluoromethyl)phenoxy]phenyl]butan-2-ylidene]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 54314376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).