methyl 2-[4-[3-[[ethyl-[(2-methoxyphenyl)methyl]amino]methyl]-4-hydroxyphenyl]-3-fluorophenyl]propanoate

C27H30FNO4 — CID 155551448

IUPACmethyl 2-[4-[3-[[ethyl-[(2-methoxyphenyl)methyl]amino]methyl]-4-hydroxyphenyl]-3-fluorophenyl]propanoate
SMILESCCN(Cc1cc(-c2ccc(C(C)C(=O)OC)cc2F)ccc1O)Cc1ccccc1OC
InChIInChI=1S/C27H30FNO4/c1-5-29(16-21-8-6-7-9-26(21)32-3)17-22-14-20(11-13-25(22)30)23-12-10-19(15-24(23)28)18(2)27(31)33-4/h6-15,18,30H,5,16-17H2,1-4H3
InChIKeyCVFBNQMGFPGPFQ-UHFFFAOYSA-N
MW451.54 g/mol
LogP5.51
Rot. Bonds9

About methyl 2-[4-[3-[[ethyl-[(2-methoxyphenyl)methyl]amino]methyl]-4-hydroxyphenyl]-3-fluorophenyl]propanoate

methyl 2-[4-[3-[[ethyl-[(2-methoxyphenyl)methyl]amino]methyl]-4-hydroxyphenyl]-3-fluorophenyl]propanoate (PubChem CID 155551448) has the molecular formula C27H30FNO4 and a molecular weight of 451.54 g/mol. Its IUPAC name is methyl 2-[4-[3-[[ethyl-[(2-methoxyphenyl)methyl]amino]methyl]-4-hydroxyphenyl]-3-fluorophenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[4-[3-[[ethyl-[(2-methoxyphenyl)methyl]amino]methyl]-4-hydroxyphenyl]-3-fluorophenyl]propanoate
PubChem CID155551448
Molecular FormulaC27H30FNO4
Molecular Weight451.54 g/mol
Exact Mass451.22
IUPAC Namemethyl 2-[4-[3-[[ethyl-[(2-methoxyphenyl)methyl]amino]methyl]-4-hydroxyphenyl]-3-fluorophenyl]propanoate
SMILESCCN(Cc1cc(-c2ccc(C(C)C(=O)OC)cc2F)ccc1O)Cc1ccccc1OC
InChIInChI=1S/C27H30FNO4/c1-5-29(16-21-8-6-7-9-26(21)32-3)17-22-14-20(11-13-25(22)30)23-12-10-19(15-24(23)28)18(2)27(31)33-4/h6-15,18,30H,5,16-17H2,1-4H3
InChIKeyCVFBNQMGFPGPFQ-UHFFFAOYSA-N
XLogP5.51
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.54
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze methyl 2-[4-[3-[[ethyl-[(2-methoxyphenyl)methyl]amino]methyl]-4-hydroxyphenyl]-3-fluorophenyl]propanoate with MolForge

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Related Compounds

methyl 2-[4-(4-acetyloxyphenyl)-3-fluorophenyl]propanoate
CID 18693708
ethyl (2R)-2-(3-fluoro-4-phenylphenyl)propanoate
CID 95242614
methyl 2-[(2-methoxyphenyl)methyl-methylamino]hexanoate
CID 115666744
(dibenzylamino) (2S)-2-(3-fluoro-4-phenylphenyl)propanoate
CID 87119000
methyl 2-[4-(4-acetylphenyl)-3-fluorophenyl]-3,3,3-trideuteriopropanoate
CID 46779996
2-[5-(2,4-difluorophenyl)-2-hydroxyphenyl]acetic acid
CID 151855786
methyl 2-(4-methoxy-3-prop-2-enylphenyl)propanoate
CID 58973658
methyl 2-(3,4-diphenylphenyl)propanoate
CID 139706154
3-aminopropyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 139513351
methyl 2-[3-fluoro-4-[4-[(3-phenyl-1,2-oxazol-5-yl)amino]phenyl]phenyl]propanoate
CID 164669444
hexyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 171478067
4-bromobutyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 52936826

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[3-[[ethyl-[(2-methoxyphenyl)methyl]amino]methyl]-4-hydroxyphenyl]-3-fluorophenyl]propanoate?
The IUPAC name of methyl 2-[4-[3-[[ethyl-[(2-methoxyphenyl)methyl]amino]methyl]-4-hydroxyphenyl]-3-fluorophenyl]propanoate (CID 155551448) is methyl 2-[4-[3-[[ethyl-[(2-methoxyphenyl)methyl]amino]methyl]-4-hydroxyphenyl]-3-fluorophenyl]propanoate.
What is the SMILES notation for methyl 2-[4-[3-[[ethyl-[(2-methoxyphenyl)methyl]amino]methyl]-4-hydroxyphenyl]-3-fluorophenyl]propanoate?
The canonical SMILES for methyl 2-[4-[3-[[ethyl-[(2-methoxyphenyl)methyl]amino]methyl]-4-hydroxyphenyl]-3-fluorophenyl]propanoate is CCN(Cc1cc(-c2ccc(C(C)C(=O)OC)cc2F)ccc1O)Cc1ccccc1OC.
What is the InChIKey of methyl 2-[4-[3-[[ethyl-[(2-methoxyphenyl)methyl]amino]methyl]-4-hydroxyphenyl]-3-fluorophenyl]propanoate?
The InChIKey is CVFBNQMGFPGPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FNO4/c1-5-29(16-21-8-6-7-9-26(21)32-3)17-22-14-20(11-13-25(22)30)23-12-10-19(15-24(23)28)18(2)27(31)33-4/h6-15,18,30H,5,16-17H2,1-4H3.
What are the key properties of methyl 2-[4-[3-[[ethyl-[(2-methoxyphenyl)methyl]amino]methyl]-4-hydroxyphenyl]-3-fluorophenyl]propanoate?
methyl 2-[4-[3-[[ethyl-[(2-methoxyphenyl)methyl]amino]methyl]-4-hydroxyphenyl]-3-fluorophenyl]propanoate has a molecular weight of 451.54 g/mol, XLogP of 5.51, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[3-[[ethyl-[(2-methoxyphenyl)methyl]amino]methyl]-4-hydroxyphenyl]-3-fluorophenyl]propanoate is sourced from PubChem (CID 155551448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).