[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate

C21H21F2NO6 — CID 2477417

IUPAC[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
SMILESCOc1ccc(CNC(=O)COC(=O)/C=C/c2ccc(OC(F)F)cc2)cc1OC
InChIInChI=1S/C21H21F2NO6/c1-27-17-9-5-15(11-18(17)28-2)12-24-19(25)13-29-20(26)10-6-14-3-7-16(8-4-14)30-21(22)23/h3-11,21H,12-13H2,1-2H3,(H,24,25)/b10-6+
InChIKeyQQYJZKXMUDXOLR-UXBLZVDNSA-N
MW421.40 g/mol
LogP3.18
Rot. Bonds10

About [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate

[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate (PubChem CID 2477417) has the molecular formula C21H21F2NO6 and a molecular weight of 421.40 g/mol. Its IUPAC name is [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
PubChem CID2477417
Molecular FormulaC21H21F2NO6
Molecular Weight421.40 g/mol
Exact Mass421.13
IUPAC Name[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
SMILESCOc1ccc(CNC(=O)COC(=O)/C=C/c2ccc(OC(F)F)cc2)cc1OC
InChIInChI=1S/C21H21F2NO6/c1-27-17-9-5-15(11-18(17)28-2)12-24-19(25)13-29-20(26)10-6-14-3-7-16(8-4-14)30-21(22)23/h3-11,21H,12-13H2,1-2H3,(H,24,25)/b10-6+
InChIKeyQQYJZKXMUDXOLR-UXBLZVDNSA-N
XLogP3.18
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.40
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 7996518
(3,4-dimethoxyphenyl)methyl (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 9096969
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 2542409
2-[4-(difluoromethoxy)phenyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 51200356
[2-(methylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 6212532
2-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]oxy-N-[(3,4-dimethoxyphenyl)methyl]propanamide
CID 24511642
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 71823318
[2-(benzylcarbamoylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 2128324
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 2361621
[2-(furan-2-ylmethylamino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 7199196
[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 27875047
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 3-(4-chlorophenyl)prop-2-enoate
CID 3909538

Frequently Asked Questions

What is the IUPAC name of [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
The IUPAC name of [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate (CID 2477417) is [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate.
What is the SMILES notation for [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
The canonical SMILES for [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate is COc1ccc(CNC(=O)COC(=O)/C=C/c2ccc(OC(F)F)cc2)cc1OC.
What is the InChIKey of [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
The InChIKey is QQYJZKXMUDXOLR-UXBLZVDNSA-N. The full InChI is InChI=1S/C21H21F2NO6/c1-27-17-9-5-15(11-18(17)28-2)12-24-19(25)13-29-20(26)10-6-14-3-7-16(8-4-14)30-21(22)23/h3-11,21H,12-13H2,1-2H3,(H,24,25)/b10-6+.
What are the key properties of [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate has a molecular weight of 421.40 g/mol, XLogP of 3.18, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 2477417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).