methyl 2-[4-[3-[(2,4-dimethoxyphenyl)methylamino]-2-hydroxypropoxy]phenyl]-3-(4-fluorophenyl)prop-2-enoate

C28H30FNO6 — CID 68773593

IUPACmethyl 2-[4-[3-[(2,4-dimethoxyphenyl)methylamino]-2-hydroxypropoxy]phenyl]-3-(4-fluorophenyl)prop-2-enoate
SMILESCOC(=O)C(=Cc1ccc(F)cc1)c1ccc(OCC(O)CNCc2ccc(OC)cc2OC)cc1
InChIInChI=1S/C28H30FNO6/c1-33-25-13-8-21(27(15-25)34-2)16-30-17-23(31)18-36-24-11-6-20(7-12-24)26(28(32)35-3)14-19-4-9-22(29)10-5-19/h4-15,23,30-31H,16-18H2,1-3H3
InChIKeyDMSBXLHBNBQMFD-UHFFFAOYSA-N
MW495.55 g/mol
LogP4.09
Rot. Bonds12

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

methyl 2-[4-[3-[(2,4-dimethoxyphenyl)methylamino]-2-hydroxypropoxy]phenyl]-3-(4-fluorophenyl)prop-2-enoate (PubChem CID 68773593) has the molecular formula C28H30FNO6 and a molecular weight of 495.55 g/mol. Its IUPAC name is methyl 2-[4-[3-[(2,4-dimethoxyphenyl)methylamino]-2-hydroxypropoxy]phenyl]-3-(4-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[4-[3-[(2,4-dimethoxyphenyl)methylamino]-2-hydroxypropoxy]phenyl]-3-(4-fluorophenyl)prop-2-enoate
PubChem CID68773593
Molecular FormulaC28H30FNO6
Molecular Weight495.55 g/mol
Exact Mass495.21
IUPAC Namemethyl 2-[4-[3-[(2,4-dimethoxyphenyl)methylamino]-2-hydroxypropoxy]phenyl]-3-(4-fluorophenyl)prop-2-enoate
SMILESCOC(=O)C(=Cc1ccc(F)cc1)c1ccc(OCC(O)CNCc2ccc(OC)cc2OC)cc1
InChIInChI=1S/C28H30FNO6/c1-33-25-13-8-21(27(15-25)34-2)16-30-17-23(31)18-36-24-11-6-20(7-12-24)26(28(32)35-3)14-19-4-9-22(29)10-5-19/h4-15,23,30-31H,16-18H2,1-3H3
InChIKeyDMSBXLHBNBQMFD-UHFFFAOYSA-N
XLogP4.09
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.55
LogP ≤ 54.09
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 (E)-2-[4-[3-[(2,4-dimethoxyphenyl)methylamino]-2-hydroxypropoxy]phenyl]-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 25265393
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-(5-methyl-2,3-dihydrothiophen-2-yl)prop-2-enoate
CID 71015071
methyl (E)-3-(3,5-dimethoxyphenyl)-2-[4-[2-hydroxy-3-[2-(2-methoxyphenoxy)ethylamino]propoxy]phenyl]prop-2-enoate
CID 59591476
methyl 3-[4-[3-(benzylamino)-2-hydroxypropoxy]phenyl]-2-phenylprop-2-enoate
CID 68773263
methyl 2-(3-fluorophenyl)-3-[4-[2-hydroxy-3-[1-(2-methoxyphenoxy)ethylamino]propoxy]phenyl]prop-2-enoate
CID 68772139
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
2-[(2,4-dimethoxyphenyl)methylamino]-1-(4-fluorophenyl)ethanol
CID 73211515
1-[(2,4-dimethoxyphenyl)methylamino]-3-ethoxypropan-2-ol
CID 63931950
methyl (E)-3-(4-fluorophenyl)-2-[4-[2-hydroxy-3-[2-methoxyethyl(phenoxy)amino]propoxy]phenyl]prop-2-enoate
CID 42606836

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[3-[(2,4-dimethoxyphenyl)methylamino]-2-hydroxypropoxy]phenyl]-3-(4-fluorophenyl)prop-2-enoate?
The IUPAC name of methyl 2-[4-[3-[(2,4-dimethoxyphenyl)methylamino]-2-hydroxypropoxy]phenyl]-3-(4-fluorophenyl)prop-2-enoate (CID 68773593) is methyl 2-[4-[3-[(2,4-dimethoxyphenyl)methylamino]-2-hydroxypropoxy]phenyl]-3-(4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for methyl 2-[4-[3-[(2,4-dimethoxyphenyl)methylamino]-2-hydroxypropoxy]phenyl]-3-(4-fluorophenyl)prop-2-enoate?
The canonical SMILES for methyl 2-[4-[3-[(2,4-dimethoxyphenyl)methylamino]-2-hydroxypropoxy]phenyl]-3-(4-fluorophenyl)prop-2-enoate is COC(=O)C(=Cc1ccc(F)cc1)c1ccc(OCC(O)CNCc2ccc(OC)cc2OC)cc1.
What is the InChIKey of methyl 2-[4-[3-[(2,4-dimethoxyphenyl)methylamino]-2-hydroxypropoxy]phenyl]-3-(4-fluorophenyl)prop-2-enoate?
The InChIKey is DMSBXLHBNBQMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FNO6/c1-33-25-13-8-21(27(15-25)34-2)16-30-17-23(31)18-36-24-11-6-20(7-12-24)26(28(32)35-3)14-19-4-9-22(29)10-5-19/h4-15,23,30-31H,16-18H2,1-3H3.
What are the key properties of methyl 2-[4-[3-[(2,4-dimethoxyphenyl)methylamino]-2-hydroxypropoxy]phenyl]-3-(4-fluorophenyl)prop-2-enoate?
methyl 2-[4-[3-[(2,4-dimethoxyphenyl)methylamino]-2-hydroxypropoxy]phenyl]-3-(4-fluorophenyl)prop-2-enoate has a molecular weight of 495.55 g/mol, XLogP of 4.09, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[3-[(2,4-dimethoxyphenyl)methylamino]-2-hydroxypropoxy]phenyl]-3-(4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 68773593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).