methyl (E)-2-[4-[3-[[4-(difluoromethoxy)phenyl]methylamino]-2-hydroxypropoxy]phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enoate

C30H33F2NO8 — CID 42606027

IUPACmethyl (E)-2-[4-[3-[[4-(difluoromethoxy)phenyl]methylamino]-2-hydroxypropoxy]phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOC(=O)/C(=C/c1cc(OC)c(OC)c(OC)c1)c1ccc(OCC(O)CNCc2ccc(OC(F)F)cc2)cc1
InChIInChI=1S/C30H33F2NO8/c1-36-26-14-20(15-27(37-2)28(26)38-3)13-25(29(35)39-4)21-7-11-23(12-8-21)40-18-22(34)17-33-16-19-5-9-24(10-6-19)41-30(31)32/h5-15,22,30,33-34H,16-18H2,1-4H3/b25-13+
InChIKeySBDAZPXDDBLSRL-DHRITJCHSA-N
MW573.59 g/mol
LogP4.56
Rot. Bonds15

About methyl (E)-2-[4-[3-[[4-(difluoromethoxy)phenyl]methylamino]-2-hydroxypropoxy]phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enoate

methyl (E)-2-[4-[3-[[4-(difluoromethoxy)phenyl]methylamino]-2-hydroxypropoxy]phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enoate (PubChem CID 42606027) has the molecular formula C30H33F2NO8 and a molecular weight of 573.59 g/mol. Its IUPAC name is methyl (E)-2-[4-[3-[[4-(difluoromethoxy)phenyl]methylamino]-2-hydroxypropoxy]phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[4-[3-[[4-(difluoromethoxy)phenyl]methylamino]-2-hydroxypropoxy]phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
PubChem CID42606027
Molecular FormulaC30H33F2NO8
Molecular Weight573.59 g/mol
Exact Mass573.22
IUPAC Namemethyl (E)-2-[4-[3-[[4-(difluoromethoxy)phenyl]methylamino]-2-hydroxypropoxy]phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOC(=O)/C(=C/c1cc(OC)c(OC)c(OC)c1)c1ccc(OCC(O)CNCc2ccc(OC(F)F)cc2)cc1
InChIInChI=1S/C30H33F2NO8/c1-36-26-14-20(15-27(37-2)28(26)38-3)13-25(29(35)39-4)21-7-11-23(12-8-21)40-18-22(34)17-33-16-19-5-9-24(10-6-19)41-30(31)32/h5-15,22,30,33-34H,16-18H2,1-4H3/b25-13+
InChIKeySBDAZPXDDBLSRL-DHRITJCHSA-N
XLogP4.56
TPSA104.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.59
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 3-(3,5-dimethoxyphenyl)-2-[4-[2-hydroxy-3-[[4-(trifluoromethoxy)phenyl]methylamino]propoxy]phenyl]prop-2-enoate
CID 68772093
methyl 3-[4-[3-(benzylamino)-2-hydroxypropoxy]phenyl]-2-phenylprop-2-enoate
CID 68773263
methyl 2-[4-[3-[(2,4-dimethoxyphenyl)methylamino]-2-hydroxypropoxy]phenyl]-3-(4-fluorophenyl)prop-2-enoate
CID 68773593
methyl 3-(4-fluoro-3-methoxyphenyl)-2-[4-[2-hydroxy-3-[(2-methoxy-2-phenoxyethyl)amino]propoxy]phenyl]prop-2-enoate
CID 68771070
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 (E)-2-[4-[3-[(2,4-dimethoxyphenyl)methylamino]-2-hydroxypropoxy]phenyl]-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 25265393
methyl 2-(3-fluorophenyl)-3-[4-[2-hydroxy-3-[1-(2-methoxyphenoxy)ethylamino]propoxy]phenyl]prop-2-enoate
CID 68772139
4-[[[3-(4-fluorophenoxy)-2-hydroxypropyl]amino]methyl]-N-methylbenzamide
CID 110887813
1-[4-[2-hydroxy-3-[(4-methylphenyl)methylamino]propoxy]phenoxy]-3-[(4-methylphenyl)methylamino]propan-2-ol
CID 19133404
methyl 2-[4-[2-hydroxy-3-[1-(2-methoxyphenoxy)ethylamino]propoxy]phenyl]-3-(5-methylthiophen-2-yl)prop-2-enoate
CID 68774984
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 (E)-2-[4-[3-[[4-(difluoromethoxy)phenyl]methylamino]-2-hydroxypropoxy]phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The IUPAC name of methyl (E)-2-[4-[3-[[4-(difluoromethoxy)phenyl]methylamino]-2-hydroxypropoxy]phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enoate (CID 42606027) is methyl (E)-2-[4-[3-[[4-(difluoromethoxy)phenyl]methylamino]-2-hydroxypropoxy]phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for methyl (E)-2-[4-[3-[[4-(difluoromethoxy)phenyl]methylamino]-2-hydroxypropoxy]phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The canonical SMILES for methyl (E)-2-[4-[3-[[4-(difluoromethoxy)phenyl]methylamino]-2-hydroxypropoxy]phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enoate is COC(=O)/C(=C/c1cc(OC)c(OC)c(OC)c1)c1ccc(OCC(O)CNCc2ccc(OC(F)F)cc2)cc1.
What is the InChIKey of methyl (E)-2-[4-[3-[[4-(difluoromethoxy)phenyl]methylamino]-2-hydroxypropoxy]phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The InChIKey is SBDAZPXDDBLSRL-DHRITJCHSA-N. The full InChI is InChI=1S/C30H33F2NO8/c1-36-26-14-20(15-27(37-2)28(26)38-3)13-25(29(35)39-4)21-7-11-23(12-8-21)40-18-22(34)17-33-16-19-5-9-24(10-6-19)41-30(31)32/h5-15,22,30,33-34H,16-18H2,1-4H3/b25-13+.
What are the key properties of methyl (E)-2-[4-[3-[[4-(difluoromethoxy)phenyl]methylamino]-2-hydroxypropoxy]phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
methyl (E)-2-[4-[3-[[4-(difluoromethoxy)phenyl]methylamino]-2-hydroxypropoxy]phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enoate has a molecular weight of 573.59 g/mol, XLogP of 4.56, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[4-[3-[[4-(difluoromethoxy)phenyl]methylamino]-2-hydroxypropoxy]phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 42606027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).