methyl (Z)-2-[4-[3-[(2,4-dimethoxyphenyl)methylamino]-2-hydroxypropoxy]phenyl]-3-phenylprop-2-enoate

C28H31NO6 — CID 68772979

IUPACmethyl (Z)-2-[4-[3-[(2,4-dimethoxyphenyl)methylamino]-2-hydroxypropoxy]phenyl]-3-phenylprop-2-enoate
SMILESCOC(=O)/C(=C\c1ccccc1)c1ccc(OCC(O)CNCc2ccc(OC)cc2OC)cc1
InChIInChI=1S/C28H31NO6/c1-32-25-14-11-22(27(16-25)33-2)17-29-18-23(30)19-35-24-12-9-21(10-13-24)26(28(31)34-3)15-20-7-5-4-6-8-20/h4-16,23,29-30H,17-19H2,1-3H3/b26-15-
InChIKeyVGNYNEDONLSTEI-YSMPRRRNSA-N
MW477.56 g/mol
LogP3.95
Rot. Bonds12

About methyl (Z)-2-[4-[3-[(2,4-dimethoxyphenyl)methylamino]-2-hydroxypropoxy]phenyl]-3-phenylprop-2-enoate

methyl (Z)-2-[4-[3-[(2,4-dimethoxyphenyl)methylamino]-2-hydroxypropoxy]phenyl]-3-phenylprop-2-enoate (PubChem CID 68772979) has the molecular formula C28H31NO6 and a molecular weight of 477.56 g/mol. Its IUPAC name is methyl (Z)-2-[4-[3-[(2,4-dimethoxyphenyl)methylamino]-2-hydroxypropoxy]phenyl]-3-phenylprop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-[4-[3-[(2,4-dimethoxyphenyl)methylamino]-2-hydroxypropoxy]phenyl]-3-phenylprop-2-enoate
PubChem CID68772979
Molecular FormulaC28H31NO6
Molecular Weight477.56 g/mol
Exact Mass477.22
IUPAC Namemethyl (Z)-2-[4-[3-[(2,4-dimethoxyphenyl)methylamino]-2-hydroxypropoxy]phenyl]-3-phenylprop-2-enoate
SMILESCOC(=O)/C(=C\c1ccccc1)c1ccc(OCC(O)CNCc2ccc(OC)cc2OC)cc1
InChIInChI=1S/C28H31NO6/c1-32-25-14-11-22(27(16-25)33-2)17-29-18-23(30)19-35-24-12-9-21(10-13-24)26(28(31)34-3)15-20-7-5-4-6-8-20/h4-16,23,29-30H,17-19H2,1-3H3/b26-15-
InChIKeyVGNYNEDONLSTEI-YSMPRRRNSA-N
XLogP3.95
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-[3-[(2,4-dimethoxyphenyl)methylamino]-2-hydroxypropoxy]phenyl]-3-(4-fluorophenyl)prop-2-enoate
CID 68773593
methyl (E)-2-[4-[3-[(2,4-dimethoxyphenyl)methylamino]-2-hydroxypropoxy]phenyl]-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 25265393
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 (E)-2-[4-[3-[(2,4-dimethoxyphenyl)methylamino]-2-hydroxypropoxy]phenyl]-3-(5-methyl-2,3-dihydrothiophen-2-yl)prop-2-enoate
CID 71015071
methyl 3-(4-fluoro-3-methoxyphenyl)-2-[4-[2-hydroxy-3-[(2-methoxy-2-phenoxyethyl)amino]propoxy]phenyl]prop-2-enoate
CID 68771070
methyl (E)-2-[4-[3-[[4-(difluoromethoxy)phenyl]methylamino]-2-hydroxypropoxy]phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 42606027
methyl 3-(3,5-dimethoxyphenyl)-2-[4-[2-hydroxy-3-[[4-(trifluoromethoxy)phenyl]methylamino]propoxy]phenyl]prop-2-enoate
CID 68772093
3-(2,4-dimethoxyphenyl)-2-[4-[2-hydroxy-3-[(2-methoxy-2-phenoxyethyl)amino]propoxy]phenyl]prop-2-enamide
CID 68774808
methyl 2-(3-fluorophenyl)-3-[4-[2-hydroxy-3-[1-(2-methoxyphenoxy)ethylamino]propoxy]phenyl]prop-2-enoate
CID 68772139
1-[(2,4-dimethoxyphenyl)methylamino]-3-ethoxypropan-2-ol
CID 63931950
methyl (E)-3-(3,4-dimethoxyphenyl)-2-[4-[2-hydroxy-3-[2-methoxyethyl(phenoxy)amino]propoxy]phenyl]prop-2-enoate
CID 42606490

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-[4-[3-[(2,4-dimethoxyphenyl)methylamino]-2-hydroxypropoxy]phenyl]-3-phenylprop-2-enoate?
The IUPAC name of methyl (Z)-2-[4-[3-[(2,4-dimethoxyphenyl)methylamino]-2-hydroxypropoxy]phenyl]-3-phenylprop-2-enoate (CID 68772979) is methyl (Z)-2-[4-[3-[(2,4-dimethoxyphenyl)methylamino]-2-hydroxypropoxy]phenyl]-3-phenylprop-2-enoate.
What is the SMILES notation for methyl (Z)-2-[4-[3-[(2,4-dimethoxyphenyl)methylamino]-2-hydroxypropoxy]phenyl]-3-phenylprop-2-enoate?
The canonical SMILES for methyl (Z)-2-[4-[3-[(2,4-dimethoxyphenyl)methylamino]-2-hydroxypropoxy]phenyl]-3-phenylprop-2-enoate is COC(=O)/C(=C\c1ccccc1)c1ccc(OCC(O)CNCc2ccc(OC)cc2OC)cc1.
What is the InChIKey of methyl (Z)-2-[4-[3-[(2,4-dimethoxyphenyl)methylamino]-2-hydroxypropoxy]phenyl]-3-phenylprop-2-enoate?
The InChIKey is VGNYNEDONLSTEI-YSMPRRRNSA-N. The full InChI is InChI=1S/C28H31NO6/c1-32-25-14-11-22(27(16-25)33-2)17-29-18-23(30)19-35-24-12-9-21(10-13-24)26(28(31)34-3)15-20-7-5-4-6-8-20/h4-16,23,29-30H,17-19H2,1-3H3/b26-15-.
What are the key properties of methyl (Z)-2-[4-[3-[(2,4-dimethoxyphenyl)methylamino]-2-hydroxypropoxy]phenyl]-3-phenylprop-2-enoate?
methyl (Z)-2-[4-[3-[(2,4-dimethoxyphenyl)methylamino]-2-hydroxypropoxy]phenyl]-3-phenylprop-2-enoate has a molecular weight of 477.56 g/mol, XLogP of 3.95, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-[4-[3-[(2,4-dimethoxyphenyl)methylamino]-2-hydroxypropoxy]phenyl]-3-phenylprop-2-enoate is sourced from PubChem (CID 68772979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).