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

C28H30FNO6 — CID 42606836

IUPACmethyl (E)-3-(4-fluorophenyl)-2-[4-[2-hydroxy-3-[2-methoxyethyl(phenoxy)amino]propoxy]phenyl]prop-2-enoate
SMILESCOCCN(CC(O)COc1ccc(/C(=C\c2ccc(F)cc2)C(=O)OC)cc1)Oc1ccccc1
InChIInChI=1S/C28H30FNO6/c1-33-17-16-30(36-26-6-4-3-5-7-26)19-24(31)20-35-25-14-10-22(11-15-25)27(28(32)34-2)18-21-8-12-23(29)13-9-21/h3-15,18,24,31H,16-17,19-20H2,1-2H3/b27-18+
InChIKeySZMAPFLCDIVUFB-OVVQPSECSA-N
MW495.55 g/mol
LogP4.22
Rot. Bonds13

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

methyl (E)-3-(4-fluorophenyl)-2-[4-[2-hydroxy-3-[2-methoxyethyl(phenoxy)amino]propoxy]phenyl]prop-2-enoate (PubChem CID 42606836) has the molecular formula C28H30FNO6 and a molecular weight of 495.55 g/mol. Its IUPAC name is methyl (E)-3-(4-fluorophenyl)-2-[4-[2-hydroxy-3-[2-methoxyethyl(phenoxy)amino]propoxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(4-fluorophenyl)-2-[4-[2-hydroxy-3-[2-methoxyethyl(phenoxy)amino]propoxy]phenyl]prop-2-enoate
PubChem CID42606836
Molecular FormulaC28H30FNO6
Molecular Weight495.55 g/mol
Exact Mass495.21
IUPAC Namemethyl (E)-3-(4-fluorophenyl)-2-[4-[2-hydroxy-3-[2-methoxyethyl(phenoxy)amino]propoxy]phenyl]prop-2-enoate
SMILESCOCCN(CC(O)COc1ccc(/C(=C\c2ccc(F)cc2)C(=O)OC)cc1)Oc1ccccc1
InChIInChI=1S/C28H30FNO6/c1-33-17-16-30(36-26-6-4-3-5-7-26)19-24(31)20-35-25-14-10-22(11-15-25)27(28(32)34-2)18-21-8-12-23(29)13-9-21/h3-15,18,24,31H,16-17,19-20H2,1-2H3/b27-18+
InChIKeySZMAPFLCDIVUFB-OVVQPSECSA-N
XLogP4.22
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.55
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(3,4-dimethoxyphenyl)-2-[4-[2-hydroxy-3-[2-methoxyethyl(phenoxy)amino]propoxy]phenyl]prop-2-enoate
CID 42606490
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
(2S)-1-[(4-fluorophenyl)methyl-(2-methoxyethyl)amino]-3-phenoxypropan-2-ol
CID 93160726
methyl 2-(3-fluorophenyl)-3-[4-[2-hydroxy-3-[1-(2-methoxyphenoxy)ethylamino]propoxy]phenyl]prop-2-enoate
CID 68772139
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)-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
N-(2,3-dimethylphenyl)-2-[[(2R)-3-(4-fluorophenoxy)-2-hydroxypropyl]-(2-methoxyethyl)amino]acetamide
CID 31884698
(Z)-3-(4-ethoxyphenyl)-2-(4-fluorophenyl)prop-2-enoic acid
CID 83950433
1-(4-fluorophenoxy)-3-methoxypropan-2-ol
CID 86691234
(2R)-1-[2-methoxyethyl(2-methylpropyl)amino]-3-phenoxypropan-2-ol
CID 95285904

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(4-fluorophenyl)-2-[4-[2-hydroxy-3-[2-methoxyethyl(phenoxy)amino]propoxy]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-(4-fluorophenyl)-2-[4-[2-hydroxy-3-[2-methoxyethyl(phenoxy)amino]propoxy]phenyl]prop-2-enoate (CID 42606836) is methyl (E)-3-(4-fluorophenyl)-2-[4-[2-hydroxy-3-[2-methoxyethyl(phenoxy)amino]propoxy]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(4-fluorophenyl)-2-[4-[2-hydroxy-3-[2-methoxyethyl(phenoxy)amino]propoxy]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-(4-fluorophenyl)-2-[4-[2-hydroxy-3-[2-methoxyethyl(phenoxy)amino]propoxy]phenyl]prop-2-enoate is COCCN(CC(O)COc1ccc(/C(=C\c2ccc(F)cc2)C(=O)OC)cc1)Oc1ccccc1.
What is the InChIKey of methyl (E)-3-(4-fluorophenyl)-2-[4-[2-hydroxy-3-[2-methoxyethyl(phenoxy)amino]propoxy]phenyl]prop-2-enoate?
The InChIKey is SZMAPFLCDIVUFB-OVVQPSECSA-N. The full InChI is InChI=1S/C28H30FNO6/c1-33-17-16-30(36-26-6-4-3-5-7-26)19-24(31)20-35-25-14-10-22(11-15-25)27(28(32)34-2)18-21-8-12-23(29)13-9-21/h3-15,18,24,31H,16-17,19-20H2,1-2H3/b27-18+.
What are the key properties of methyl (E)-3-(4-fluorophenyl)-2-[4-[2-hydroxy-3-[2-methoxyethyl(phenoxy)amino]propoxy]phenyl]prop-2-enoate?
methyl (E)-3-(4-fluorophenyl)-2-[4-[2-hydroxy-3-[2-methoxyethyl(phenoxy)amino]propoxy]phenyl]prop-2-enoate has a molecular weight of 495.55 g/mol, XLogP of 4.22, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(4-fluorophenyl)-2-[4-[2-hydroxy-3-[2-methoxyethyl(phenoxy)amino]propoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 42606836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).