methyl (E)-3-(3,4-dimethoxyphenyl)-2-[4-[2-hydroxy-3-[2-methoxyethyl(phenoxy)amino]propoxy]phenyl]prop-2-enoate

C30H35NO8 — CID 42606490

IUPACmethyl (E)-3-(3,4-dimethoxyphenyl)-2-[4-[2-hydroxy-3-[2-methoxyethyl(phenoxy)amino]propoxy]phenyl]prop-2-enoate
SMILESCOCCN(CC(O)COc1ccc(/C(=C\c2ccc(OC)c(OC)c2)C(=O)OC)cc1)Oc1ccccc1
InChIInChI=1S/C30H35NO8/c1-34-17-16-31(39-26-8-6-5-7-9-26)20-24(32)21-38-25-13-11-23(12-14-25)27(30(33)37-4)18-22-10-15-28(35-2)29(19-22)36-3/h5-15,18-19,24,32H,16-17,20-21H2,1-4H3/b27-18+
InChIKeyXOGWTFIGKQHELS-OVVQPSECSA-N
MW537.61 g/mol
LogP4.10
Rot. Bonds15

About methyl (E)-3-(3,4-dimethoxyphenyl)-2-[4-[2-hydroxy-3-[2-methoxyethyl(phenoxy)amino]propoxy]phenyl]prop-2-enoate

methyl (E)-3-(3,4-dimethoxyphenyl)-2-[4-[2-hydroxy-3-[2-methoxyethyl(phenoxy)amino]propoxy]phenyl]prop-2-enoate (PubChem CID 42606490) has the molecular formula C30H35NO8 and a molecular weight of 537.61 g/mol. Its IUPAC name is methyl (E)-3-(3,4-dimethoxyphenyl)-2-[4-[2-hydroxy-3-[2-methoxyethyl(phenoxy)amino]propoxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(3,4-dimethoxyphenyl)-2-[4-[2-hydroxy-3-[2-methoxyethyl(phenoxy)amino]propoxy]phenyl]prop-2-enoate
PubChem CID42606490
Molecular FormulaC30H35NO8
Molecular Weight537.61 g/mol
Exact Mass537.24
IUPAC Namemethyl (E)-3-(3,4-dimethoxyphenyl)-2-[4-[2-hydroxy-3-[2-methoxyethyl(phenoxy)amino]propoxy]phenyl]prop-2-enoate
SMILESCOCCN(CC(O)COc1ccc(/C(=C\c2ccc(OC)c(OC)c2)C(=O)OC)cc1)Oc1ccccc1
InChIInChI=1S/C30H35NO8/c1-34-17-16-31(39-26-8-6-5-7-9-26)20-24(32)21-38-25-13-11-23(12-14-25)27(30(33)37-4)18-22-10-15-28(35-2)29(19-22)36-3/h5-15,18-19,24,32H,16-17,20-21H2,1-4H3/b27-18+
InChIKeyXOGWTFIGKQHELS-OVVQPSECSA-N
XLogP4.10
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.61
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-(4-fluorophenyl)-2-[4-[2-hydroxy-3-[2-methoxyethyl(phenoxy)amino]propoxy]phenyl]prop-2-enoate
CID 42606836
methyl (E)-3-(3,5-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 (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
(E)-3-[3-methoxy-4-(2-phenoxyethoxy)phenyl]-2-phenylprop-2-enoic acid
CID 22680499
methyl 3-(4-acetyloxy-3-methoxyphenyl)-2-phenylprop-2-enoate
CID 131854961
methyl 2-(3-fluorophenyl)-3-[4-[2-hydroxy-3-[1-(2-methoxyphenoxy)ethylamino]propoxy]phenyl]prop-2-enoate
CID 68772139
2-methylpropyl (Z)-2,3-bis(3,4-dimethoxyphenyl)prop-2-enoate
CID 5468999
methyl 2-[4-[3-[(2,4-dimethoxyphenyl)methylamino]-2-hydroxypropoxy]phenyl]-3-(4-fluorophenyl)prop-2-enoate
CID 68773593
1-[[4-methoxy-3-(2-methoxyethoxy)phenyl]methyl-methylamino]-3-phenoxypropan-2-ol
CID 132777879
(Z)-2-(3,4-dimethoxyphenyl)-3-[3-[2-(dimethylamino)ethoxy]phenyl]prop-2-enoic acid
CID 22682522

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(3,4-dimethoxyphenyl)-2-[4-[2-hydroxy-3-[2-methoxyethyl(phenoxy)amino]propoxy]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-(3,4-dimethoxyphenyl)-2-[4-[2-hydroxy-3-[2-methoxyethyl(phenoxy)amino]propoxy]phenyl]prop-2-enoate (CID 42606490) is methyl (E)-3-(3,4-dimethoxyphenyl)-2-[4-[2-hydroxy-3-[2-methoxyethyl(phenoxy)amino]propoxy]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(3,4-dimethoxyphenyl)-2-[4-[2-hydroxy-3-[2-methoxyethyl(phenoxy)amino]propoxy]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-(3,4-dimethoxyphenyl)-2-[4-[2-hydroxy-3-[2-methoxyethyl(phenoxy)amino]propoxy]phenyl]prop-2-enoate is COCCN(CC(O)COc1ccc(/C(=C\c2ccc(OC)c(OC)c2)C(=O)OC)cc1)Oc1ccccc1.
What is the InChIKey of methyl (E)-3-(3,4-dimethoxyphenyl)-2-[4-[2-hydroxy-3-[2-methoxyethyl(phenoxy)amino]propoxy]phenyl]prop-2-enoate?
The InChIKey is XOGWTFIGKQHELS-OVVQPSECSA-N. The full InChI is InChI=1S/C30H35NO8/c1-34-17-16-31(39-26-8-6-5-7-9-26)20-24(32)21-38-25-13-11-23(12-14-25)27(30(33)37-4)18-22-10-15-28(35-2)29(19-22)36-3/h5-15,18-19,24,32H,16-17,20-21H2,1-4H3/b27-18+.
What are the key properties of methyl (E)-3-(3,4-dimethoxyphenyl)-2-[4-[2-hydroxy-3-[2-methoxyethyl(phenoxy)amino]propoxy]phenyl]prop-2-enoate?
methyl (E)-3-(3,4-dimethoxyphenyl)-2-[4-[2-hydroxy-3-[2-methoxyethyl(phenoxy)amino]propoxy]phenyl]prop-2-enoate has a molecular weight of 537.61 g/mol, XLogP of 4.10, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(3,4-dimethoxyphenyl)-2-[4-[2-hydroxy-3-[2-methoxyethyl(phenoxy)amino]propoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 42606490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).