methyl 2-[4-[2-hydroxy-3-[1-(2-methoxyphenoxy)ethylamino]propoxy]phenyl]-3-(5-methylthiophen-2-yl)prop-2-enoate

C27H31NO6S — CID 68774984

IUPACmethyl 2-[4-[2-hydroxy-3-[1-(2-methoxyphenoxy)ethylamino]propoxy]phenyl]-3-(5-methylthiophen-2-yl)prop-2-enoate
SMILESCOC(=O)C(=Cc1ccc(C)s1)c1ccc(OCC(O)CNC(C)Oc2ccccc2OC)cc1
InChIInChI=1S/C27H31NO6S/c1-18-9-14-23(35-18)15-24(27(30)32-4)20-10-12-22(13-11-20)33-17-21(29)16-28-19(2)34-26-8-6-5-7-25(26)31-3/h5-15,19,21,28-29H,16-17H2,1-4H3
InChIKeyWFOXULUHVFTGSR-UHFFFAOYSA-N
MW497.61 g/mol
LogP4.53
Rot. Bonds12

About methyl 2-[4-[2-hydroxy-3-[1-(2-methoxyphenoxy)ethylamino]propoxy]phenyl]-3-(5-methylthiophen-2-yl)prop-2-enoate

methyl 2-[4-[2-hydroxy-3-[1-(2-methoxyphenoxy)ethylamino]propoxy]phenyl]-3-(5-methylthiophen-2-yl)prop-2-enoate (PubChem CID 68774984) has the molecular formula C27H31NO6S and a molecular weight of 497.61 g/mol. Its IUPAC name is methyl 2-[4-[2-hydroxy-3-[1-(2-methoxyphenoxy)ethylamino]propoxy]phenyl]-3-(5-methylthiophen-2-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[4-[2-hydroxy-3-[1-(2-methoxyphenoxy)ethylamino]propoxy]phenyl]-3-(5-methylthiophen-2-yl)prop-2-enoate
PubChem CID68774984
Molecular FormulaC27H31NO6S
Molecular Weight497.61 g/mol
Exact Mass497.19
IUPAC Namemethyl 2-[4-[2-hydroxy-3-[1-(2-methoxyphenoxy)ethylamino]propoxy]phenyl]-3-(5-methylthiophen-2-yl)prop-2-enoate
SMILESCOC(=O)C(=Cc1ccc(C)s1)c1ccc(OCC(O)CNC(C)Oc2ccccc2OC)cc1
InChIInChI=1S/C27H31NO6S/c1-18-9-14-23(35-18)15-24(27(30)32-4)20-10-12-22(13-11-20)33-17-21(29)16-28-19(2)34-26-8-6-5-7-25(26)31-3/h5-15,19,21,28-29H,16-17H2,1-4H3
InChIKeyWFOXULUHVFTGSR-UHFFFAOYSA-N
XLogP4.53
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.61
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(3-fluorophenyl)-3-[4-[2-hydroxy-3-[1-(2-methoxyphenoxy)ethylamino]propoxy]phenyl]prop-2-enoate
CID 68772139
methyl (E)-3-(3,5-dimethoxyphenyl)-2-[4-[2-hydroxy-3-[2-(2-methoxyphenoxy)ethylamino]propoxy]phenyl]prop-2-enoate
CID 59591476
methyl (Z)-2-[4-[3-[(2,4-dimethoxyphenyl)methylamino]-2-hydroxypropoxy]phenyl]-3-phenylprop-2-enoate
CID 68772979
methyl 3-[4-[3-(benzylamino)-2-hydroxypropoxy]phenyl]-2-phenylprop-2-enoate
CID 68773263
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-fluoro-3-methoxyphenyl)-2-[4-[2-hydroxy-3-[(2-methoxy-2-phenoxyethyl)amino]propoxy]phenyl]prop-2-enoate
CID 68771070
methyl 2-[4-[3-[(2,4-dimethoxyphenyl)methylamino]-2-hydroxypropoxy]phenyl]-3-(4-fluorophenyl)prop-2-enoate
CID 68773593
4-[2-[[2-hydroxy-3-[3-(hydroxyiminomethyl)-2-methylphenoxy]propyl]amino]propoxy]benzamide
CID 88795408
methyl (E)-3-(3,4-dimethoxyphenyl)-2-[4-[2-hydroxy-3-[2-methoxyethyl(phenoxy)amino]propoxy]phenyl]prop-2-enoate
CID 42606490
N-[(2R)-2-hydroxy-3-(2-methoxyphenoxy)propyl]-4-methoxybenzamide
CID 800926
(2R)-1-[[(2R)-butan-2-yl]amino]-3-(2-methoxyphenoxy)propan-2-ol
CID 40840939
methyl (E)-2-[4-[3-[(2,4-dimethoxyphenyl)methylamino]-2-hydroxypropoxy]phenyl]-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 25265393

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-hydroxy-3-[1-(2-methoxyphenoxy)ethylamino]propoxy]phenyl]-3-(5-methylthiophen-2-yl)prop-2-enoate?
The IUPAC name of methyl 2-[4-[2-hydroxy-3-[1-(2-methoxyphenoxy)ethylamino]propoxy]phenyl]-3-(5-methylthiophen-2-yl)prop-2-enoate (CID 68774984) is methyl 2-[4-[2-hydroxy-3-[1-(2-methoxyphenoxy)ethylamino]propoxy]phenyl]-3-(5-methylthiophen-2-yl)prop-2-enoate.
What is the SMILES notation for methyl 2-[4-[2-hydroxy-3-[1-(2-methoxyphenoxy)ethylamino]propoxy]phenyl]-3-(5-methylthiophen-2-yl)prop-2-enoate?
The canonical SMILES for methyl 2-[4-[2-hydroxy-3-[1-(2-methoxyphenoxy)ethylamino]propoxy]phenyl]-3-(5-methylthiophen-2-yl)prop-2-enoate is COC(=O)C(=Cc1ccc(C)s1)c1ccc(OCC(O)CNC(C)Oc2ccccc2OC)cc1.
What is the InChIKey of methyl 2-[4-[2-hydroxy-3-[1-(2-methoxyphenoxy)ethylamino]propoxy]phenyl]-3-(5-methylthiophen-2-yl)prop-2-enoate?
The InChIKey is WFOXULUHVFTGSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO6S/c1-18-9-14-23(35-18)15-24(27(30)32-4)20-10-12-22(13-11-20)33-17-21(29)16-28-19(2)34-26-8-6-5-7-25(26)31-3/h5-15,19,21,28-29H,16-17H2,1-4H3.
What are the key properties of methyl 2-[4-[2-hydroxy-3-[1-(2-methoxyphenoxy)ethylamino]propoxy]phenyl]-3-(5-methylthiophen-2-yl)prop-2-enoate?
methyl 2-[4-[2-hydroxy-3-[1-(2-methoxyphenoxy)ethylamino]propoxy]phenyl]-3-(5-methylthiophen-2-yl)prop-2-enoate has a molecular weight of 497.61 g/mol, XLogP of 4.53, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-hydroxy-3-[1-(2-methoxyphenoxy)ethylamino]propoxy]phenyl]-3-(5-methylthiophen-2-yl)prop-2-enoate is sourced from PubChem (CID 68774984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).