methyl 3-(3,5-dimethoxyphenyl)-2-[4-[2-hydroxy-3-[[4-(trifluoromethoxy)phenyl]methylamino]propoxy]phenyl]prop-2-enoate

C29H30F3NO7 — CID 68772093

IUPACmethyl 3-(3,5-dimethoxyphenyl)-2-[4-[2-hydroxy-3-[[4-(trifluoromethoxy)phenyl]methylamino]propoxy]phenyl]prop-2-enoate
SMILESCOC(=O)C(=Cc1cc(OC)cc(OC)c1)c1ccc(OCC(O)CNCc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C29H30F3NO7/c1-36-25-12-20(13-26(15-25)37-2)14-27(28(35)38-3)21-6-10-23(11-7-21)39-18-22(34)17-33-16-19-4-8-24(9-5-19)40-29(30,31)32/h4-15,22,33-34H,16-18H2,1-3H3
InChIKeyLCKUCTGDIAFGIG-UHFFFAOYSA-N
MW561.55 g/mol
LogP4.85
Rot. Bonds13

About methyl 3-(3,5-dimethoxyphenyl)-2-[4-[2-hydroxy-3-[[4-(trifluoromethoxy)phenyl]methylamino]propoxy]phenyl]prop-2-enoate

methyl 3-(3,5-dimethoxyphenyl)-2-[4-[2-hydroxy-3-[[4-(trifluoromethoxy)phenyl]methylamino]propoxy]phenyl]prop-2-enoate (PubChem CID 68772093) has the molecular formula C29H30F3NO7 and a molecular weight of 561.55 g/mol. Its IUPAC name is methyl 3-(3,5-dimethoxyphenyl)-2-[4-[2-hydroxy-3-[[4-(trifluoromethoxy)phenyl]methylamino]propoxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(3,5-dimethoxyphenyl)-2-[4-[2-hydroxy-3-[[4-(trifluoromethoxy)phenyl]methylamino]propoxy]phenyl]prop-2-enoate
PubChem CID68772093
Molecular FormulaC29H30F3NO7
Molecular Weight561.55 g/mol
Exact Mass561.20
IUPAC Namemethyl 3-(3,5-dimethoxyphenyl)-2-[4-[2-hydroxy-3-[[4-(trifluoromethoxy)phenyl]methylamino]propoxy]phenyl]prop-2-enoate
SMILESCOC(=O)C(=Cc1cc(OC)cc(OC)c1)c1ccc(OCC(O)CNCc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C29H30F3NO7/c1-36-25-12-20(13-26(15-25)37-2)14-27(28(35)38-3)21-6-10-23(11-7-21)39-18-22(34)17-33-16-19-4-8-24(9-5-19)40-29(30,31)32/h4-15,22,33-34H,16-18H2,1-3H3
InChIKeyLCKUCTGDIAFGIG-UHFFFAOYSA-N
XLogP4.85
TPSA95.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.55
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 3-(3,5-dimethoxyphenyl)-2-[4-[2-hydroxy-3-[[4-(trifluoromethoxy)phenyl]methylamino]propoxy]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

methyl (E)-2-[4-[3-[[4-(difluoromethoxy)phenyl]methylamino]-2-hydroxypropoxy]phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 42606027
methyl 3-[4-[3-(benzylamino)-2-hydroxypropoxy]phenyl]-2-phenylprop-2-enoate
CID 68773263
methyl (E)-3-(3,5-dimethoxyphenyl)-2-[4-[2-hydroxy-3-[2-(2-methoxyphenoxy)ethylamino]propoxy]phenyl]prop-2-enoate
CID 59591476
methyl 2-[4-[3-[(2,4-dimethoxyphenyl)methylamino]-2-hydroxypropoxy]phenyl]-3-(4-fluorophenyl)prop-2-enoate
CID 68773593
methyl (Z)-2-[4-[3-[(2,4-dimethoxyphenyl)methylamino]-2-hydroxypropoxy]phenyl]-3-phenylprop-2-enoate
CID 68772979
methyl (E)-2-[4-[3-[(2,4-dimethoxyphenyl)methylamino]-2-hydroxypropoxy]phenyl]-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 25265393
1-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 6975841
methyl 3-(4-fluoro-3-methoxyphenyl)-2-[4-[2-hydroxy-3-[(2-methoxy-2-phenoxyethyl)amino]propoxy]phenyl]prop-2-enoate
CID 68771070
4-[[[3-(4-fluorophenoxy)-2-hydroxypropyl]amino]methyl]-N-methylbenzamide
CID 110887813
1-[4-[2-hydroxy-3-[(4-methylphenyl)methylamino]propoxy]phenoxy]-3-[(4-methylphenyl)methylamino]propan-2-ol
CID 19133404
methyl 2-(3-fluorophenyl)-3-[4-[2-hydroxy-3-[1-(2-methoxyphenoxy)ethylamino]propoxy]phenyl]prop-2-enoate
CID 68772139
1-[(4-methoxyphenyl)methylamino]butan-2-ol
CID 23060649

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,5-dimethoxyphenyl)-2-[4-[2-hydroxy-3-[[4-(trifluoromethoxy)phenyl]methylamino]propoxy]phenyl]prop-2-enoate?
The IUPAC name of methyl 3-(3,5-dimethoxyphenyl)-2-[4-[2-hydroxy-3-[[4-(trifluoromethoxy)phenyl]methylamino]propoxy]phenyl]prop-2-enoate (CID 68772093) is methyl 3-(3,5-dimethoxyphenyl)-2-[4-[2-hydroxy-3-[[4-(trifluoromethoxy)phenyl]methylamino]propoxy]phenyl]prop-2-enoate.
What is the SMILES notation for methyl 3-(3,5-dimethoxyphenyl)-2-[4-[2-hydroxy-3-[[4-(trifluoromethoxy)phenyl]methylamino]propoxy]phenyl]prop-2-enoate?
The canonical SMILES for methyl 3-(3,5-dimethoxyphenyl)-2-[4-[2-hydroxy-3-[[4-(trifluoromethoxy)phenyl]methylamino]propoxy]phenyl]prop-2-enoate is COC(=O)C(=Cc1cc(OC)cc(OC)c1)c1ccc(OCC(O)CNCc2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of methyl 3-(3,5-dimethoxyphenyl)-2-[4-[2-hydroxy-3-[[4-(trifluoromethoxy)phenyl]methylamino]propoxy]phenyl]prop-2-enoate?
The InChIKey is LCKUCTGDIAFGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3NO7/c1-36-25-12-20(13-26(15-25)37-2)14-27(28(35)38-3)21-6-10-23(11-7-21)39-18-22(34)17-33-16-19-4-8-24(9-5-19)40-29(30,31)32/h4-15,22,33-34H,16-18H2,1-3H3.
What are the key properties of methyl 3-(3,5-dimethoxyphenyl)-2-[4-[2-hydroxy-3-[[4-(trifluoromethoxy)phenyl]methylamino]propoxy]phenyl]prop-2-enoate?
methyl 3-(3,5-dimethoxyphenyl)-2-[4-[2-hydroxy-3-[[4-(trifluoromethoxy)phenyl]methylamino]propoxy]phenyl]prop-2-enoate has a molecular weight of 561.55 g/mol, XLogP of 4.85, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,5-dimethoxyphenyl)-2-[4-[2-hydroxy-3-[[4-(trifluoromethoxy)phenyl]methylamino]propoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 68772093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).