methyl 2-(3-fluorophenyl)-3-[4-[2-hydroxy-3-[1-(2-methoxyphenoxy)ethylamino]propoxy]phenyl]prop-2-enoate

C28H30FNO6 — CID 68772139

IUPACmethyl 2-(3-fluorophenyl)-3-[4-[2-hydroxy-3-[1-(2-methoxyphenoxy)ethylamino]propoxy]phenyl]prop-2-enoate
SMILESCOC(=O)C(=Cc1ccc(OCC(O)CNC(C)Oc2ccccc2OC)cc1)c1cccc(F)c1
InChIInChI=1S/C28H30FNO6/c1-19(36-27-10-5-4-9-26(27)33-2)30-17-23(31)18-35-24-13-11-20(12-14-24)15-25(28(32)34-3)21-7-6-8-22(29)16-21/h4-16,19,23,30-31H,17-18H2,1-3H3
InChIKeyCJRLASAFNQWFJF-UHFFFAOYSA-N
MW495.55 g/mol
LogP4.30
Rot. Bonds12

About methyl 2-(3-fluorophenyl)-3-[4-[2-hydroxy-3-[1-(2-methoxyphenoxy)ethylamino]propoxy]phenyl]prop-2-enoate

methyl 2-(3-fluorophenyl)-3-[4-[2-hydroxy-3-[1-(2-methoxyphenoxy)ethylamino]propoxy]phenyl]prop-2-enoate (PubChem CID 68772139) has the molecular formula C28H30FNO6 and a molecular weight of 495.55 g/mol. Its IUPAC name is methyl 2-(3-fluorophenyl)-3-[4-[2-hydroxy-3-[1-(2-methoxyphenoxy)ethylamino]propoxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-(3-fluorophenyl)-3-[4-[2-hydroxy-3-[1-(2-methoxyphenoxy)ethylamino]propoxy]phenyl]prop-2-enoate
PubChem CID68772139
Molecular FormulaC28H30FNO6
Molecular Weight495.55 g/mol
Exact Mass495.21
IUPAC Namemethyl 2-(3-fluorophenyl)-3-[4-[2-hydroxy-3-[1-(2-methoxyphenoxy)ethylamino]propoxy]phenyl]prop-2-enoate
SMILESCOC(=O)C(=Cc1ccc(OCC(O)CNC(C)Oc2ccccc2OC)cc1)c1cccc(F)c1
InChIInChI=1S/C28H30FNO6/c1-19(36-27-10-5-4-9-26(27)33-2)30-17-23(31)18-35-24-13-11-20(12-14-24)15-25(28(32)34-3)21-7-6-8-22(29)16-21/h4-16,19,23,30-31H,17-18H2,1-3H3
InChIKeyCJRLASAFNQWFJF-UHFFFAOYSA-N
XLogP4.30
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 ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[4-[2-hydroxy-3-[1-(2-methoxyphenoxy)ethylamino]propoxy]phenyl]-3-(5-methylthiophen-2-yl)prop-2-enoate
CID 68774984
methyl 2-[4-[3-[(2,4-dimethoxyphenyl)methylamino]-2-hydroxypropoxy]phenyl]-3-(4-fluorophenyl)prop-2-enoate
CID 68773593
methyl 3-[4-[3-(benzylamino)-2-hydroxypropoxy]phenyl]-2-phenylprop-2-enoate
CID 68773263
methyl (Z)-2-[4-[3-[(2,4-dimethoxyphenyl)methylamino]-2-hydroxypropoxy]phenyl]-3-phenylprop-2-enoate
CID 68772979
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-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-[(2,4-dimethoxyphenyl)methylamino]-2-hydroxypropoxy]phenyl]-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 25265393
methyl (E)-2-[4-[3-[[4-(difluoromethoxy)phenyl]methylamino]-2-hydroxypropoxy]phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 42606027
methyl (E)-3-(4-fluorophenyl)-2-[4-[2-hydroxy-3-[2-methoxyethyl(phenoxy)amino]propoxy]phenyl]prop-2-enoate
CID 42606836
methyl (E)-3-(3,4-dimethoxyphenyl)-2-[4-[2-hydroxy-3-[2-methoxyethyl(phenoxy)amino]propoxy]phenyl]prop-2-enoate
CID 42606490
methyl 3-(3,5-dimethoxyphenyl)-2-[4-[2-hydroxy-3-[[4-(trifluoromethoxy)phenyl]methylamino]propoxy]phenyl]prop-2-enoate
CID 68772093
methyl (E)-3-(2-aminophenyl)-2-(3-fluorophenyl)prop-2-enoate
CID 10852277

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-fluorophenyl)-3-[4-[2-hydroxy-3-[1-(2-methoxyphenoxy)ethylamino]propoxy]phenyl]prop-2-enoate?
The IUPAC name of methyl 2-(3-fluorophenyl)-3-[4-[2-hydroxy-3-[1-(2-methoxyphenoxy)ethylamino]propoxy]phenyl]prop-2-enoate (CID 68772139) is methyl 2-(3-fluorophenyl)-3-[4-[2-hydroxy-3-[1-(2-methoxyphenoxy)ethylamino]propoxy]phenyl]prop-2-enoate.
What is the SMILES notation for methyl 2-(3-fluorophenyl)-3-[4-[2-hydroxy-3-[1-(2-methoxyphenoxy)ethylamino]propoxy]phenyl]prop-2-enoate?
The canonical SMILES for methyl 2-(3-fluorophenyl)-3-[4-[2-hydroxy-3-[1-(2-methoxyphenoxy)ethylamino]propoxy]phenyl]prop-2-enoate is COC(=O)C(=Cc1ccc(OCC(O)CNC(C)Oc2ccccc2OC)cc1)c1cccc(F)c1.
What is the InChIKey of methyl 2-(3-fluorophenyl)-3-[4-[2-hydroxy-3-[1-(2-methoxyphenoxy)ethylamino]propoxy]phenyl]prop-2-enoate?
The InChIKey is CJRLASAFNQWFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FNO6/c1-19(36-27-10-5-4-9-26(27)33-2)30-17-23(31)18-35-24-13-11-20(12-14-24)15-25(28(32)34-3)21-7-6-8-22(29)16-21/h4-16,19,23,30-31H,17-18H2,1-3H3.
What are the key properties of methyl 2-(3-fluorophenyl)-3-[4-[2-hydroxy-3-[1-(2-methoxyphenoxy)ethylamino]propoxy]phenyl]prop-2-enoate?
methyl 2-(3-fluorophenyl)-3-[4-[2-hydroxy-3-[1-(2-methoxyphenoxy)ethylamino]propoxy]phenyl]prop-2-enoate has a molecular weight of 495.55 g/mol, XLogP of 4.30, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-fluorophenyl)-3-[4-[2-hydroxy-3-[1-(2-methoxyphenoxy)ethylamino]propoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 68772139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).