methyl (E)-2-[4-[3-[(2,4-dimethoxyphenyl)methylamino]-2-hydroxypropoxy]phenyl]-3-(5-methyl-2,3-dihydrothiophen-2-yl)prop-2-enoate

C27H33NO6S — CID 71015071

IUPACmethyl (E)-2-[4-[3-[(2,4-dimethoxyphenyl)methylamino]-2-hydroxypropoxy]phenyl]-3-(5-methyl-2,3-dihydrothiophen-2-yl)prop-2-enoate
SMILESCOC(=O)/C(=C/C1CC=C(C)S1)c1ccc(OCC(O)CNCc2ccc(OC)cc2OC)cc1
InChIInChI=1S/C27H33NO6S/c1-18-5-12-24(35-18)14-25(27(30)33-4)19-6-9-22(10-7-19)34-17-21(29)16-28-15-20-8-11-23(31-2)13-26(20)32-3/h5-11,13-14,21,24,28-29H,12,15-17H2,1-4H3/b25-14+
InChIKeyWERXITOWZSKQFN-AFUMVMLFSA-N
MW499.63 g/mol
LogP4.20
Rot. Bonds12

About methyl (E)-2-[4-[3-[(2,4-dimethoxyphenyl)methylamino]-2-hydroxypropoxy]phenyl]-3-(5-methyl-2,3-dihydrothiophen-2-yl)prop-2-enoate

methyl (E)-2-[4-[3-[(2,4-dimethoxyphenyl)methylamino]-2-hydroxypropoxy]phenyl]-3-(5-methyl-2,3-dihydrothiophen-2-yl)prop-2-enoate (PubChem CID 71015071) has the molecular formula C27H33NO6S and a molecular weight of 499.63 g/mol. Its IUPAC name is methyl (E)-2-[4-[3-[(2,4-dimethoxyphenyl)methylamino]-2-hydroxypropoxy]phenyl]-3-(5-methyl-2,3-dihydrothiophen-2-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[4-[3-[(2,4-dimethoxyphenyl)methylamino]-2-hydroxypropoxy]phenyl]-3-(5-methyl-2,3-dihydrothiophen-2-yl)prop-2-enoate
PubChem CID71015071
Molecular FormulaC27H33NO6S
Molecular Weight499.63 g/mol
Exact Mass499.20
IUPAC Namemethyl (E)-2-[4-[3-[(2,4-dimethoxyphenyl)methylamino]-2-hydroxypropoxy]phenyl]-3-(5-methyl-2,3-dihydrothiophen-2-yl)prop-2-enoate
SMILESCOC(=O)/C(=C/C1CC=C(C)S1)c1ccc(OCC(O)CNCc2ccc(OC)cc2OC)cc1
InChIInChI=1S/C27H33NO6S/c1-18-5-12-24(35-18)14-25(27(30)33-4)19-6-9-22(10-7-19)34-17-21(29)16-28-15-20-8-11-23(31-2)13-26(20)32-3/h5-11,13-14,21,24,28-29H,12,15-17H2,1-4H3/b25-14+
InChIKeyWERXITOWZSKQFN-AFUMVMLFSA-N
XLogP4.20
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.63
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z)-2-[4-[3-[(2,4-dimethoxyphenyl)methylamino]-2-hydroxypropoxy]phenyl]-3-phenylprop-2-enoate
CID 68772979
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
1-[(2,4-dimethoxyphenyl)methylamino]-3-ethoxypropan-2-ol
CID 63931950
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-[[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 3-[4-[3-(benzylamino)-2-hydroxypropoxy]phenyl]-2-phenylprop-2-enoate
CID 68773263
methyl (E)-4-[(2,4-dimethoxyphenyl)methylamino]-2-methylbut-2-enoate
CID 103230468
methyl 3-(4-fluoro-3-methoxyphenyl)-2-[4-[2-hydroxy-3-[(2-methoxy-2-phenoxyethyl)amino]propoxy]phenyl]prop-2-enoate
CID 68771070
methyl 3-[(2,4-dimethoxyphenyl)methylamino]propanoate
CID 11844508

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[4-[3-[(2,4-dimethoxyphenyl)methylamino]-2-hydroxypropoxy]phenyl]-3-(5-methyl-2,3-dihydrothiophen-2-yl)prop-2-enoate?
The IUPAC name of 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) is methyl (E)-2-[4-[3-[(2,4-dimethoxyphenyl)methylamino]-2-hydroxypropoxy]phenyl]-3-(5-methyl-2,3-dihydrothiophen-2-yl)prop-2-enoate.
What is the SMILES notation for methyl (E)-2-[4-[3-[(2,4-dimethoxyphenyl)methylamino]-2-hydroxypropoxy]phenyl]-3-(5-methyl-2,3-dihydrothiophen-2-yl)prop-2-enoate?
The canonical SMILES for methyl (E)-2-[4-[3-[(2,4-dimethoxyphenyl)methylamino]-2-hydroxypropoxy]phenyl]-3-(5-methyl-2,3-dihydrothiophen-2-yl)prop-2-enoate is COC(=O)/C(=C/C1CC=C(C)S1)c1ccc(OCC(O)CNCc2ccc(OC)cc2OC)cc1.
What is the InChIKey of methyl (E)-2-[4-[3-[(2,4-dimethoxyphenyl)methylamino]-2-hydroxypropoxy]phenyl]-3-(5-methyl-2,3-dihydrothiophen-2-yl)prop-2-enoate?
The InChIKey is WERXITOWZSKQFN-AFUMVMLFSA-N. The full InChI is InChI=1S/C27H33NO6S/c1-18-5-12-24(35-18)14-25(27(30)33-4)19-6-9-22(10-7-19)34-17-21(29)16-28-15-20-8-11-23(31-2)13-26(20)32-3/h5-11,13-14,21,24,28-29H,12,15-17H2,1-4H3/b25-14+.
What are the key properties of methyl (E)-2-[4-[3-[(2,4-dimethoxyphenyl)methylamino]-2-hydroxypropoxy]phenyl]-3-(5-methyl-2,3-dihydrothiophen-2-yl)prop-2-enoate?
methyl (E)-2-[4-[3-[(2,4-dimethoxyphenyl)methylamino]-2-hydroxypropoxy]phenyl]-3-(5-methyl-2,3-dihydrothiophen-2-yl)prop-2-enoate has a molecular weight of 499.63 g/mol, XLogP of 4.20, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[4-[3-[(2,4-dimethoxyphenyl)methylamino]-2-hydroxypropoxy]phenyl]-3-(5-methyl-2,3-dihydrothiophen-2-yl)prop-2-enoate is sourced from PubChem (CID 71015071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).