amino 3-[2-fluoro-4-[[4-[(2Z)-2-methoxyimino-2-(4-methoxyphenyl)ethoxy]phenyl]methoxy]phenyl]propanoate

C26H27FN2O6 — CID 172973181

IUPACamino 3-[2-fluoro-4-[[4-[(2Z)-2-methoxyimino-2-(4-methoxyphenyl)ethoxy]phenyl]methoxy]phenyl]propanoate
SMILESCO/N=C(\COc1ccc(COc2ccc(CCC(=O)ON)c(F)c2)cc1)c1ccc(OC)cc1
InChIInChI=1S/C26H27FN2O6/c1-31-21-11-6-20(7-12-21)25(29-32-2)17-34-22-9-3-18(4-10-22)16-33-23-13-5-19(24(27)15-23)8-14-26(30)35-28/h3-7,9-13,15H,8,14,16-17,28H2,1-2H3/b29-25+
InChIKeyNTEAJOMYINDIKR-XLVZBRSZSA-N
MW482.51 g/mol
LogP4.19
Rot. Bonds12

About amino 3-[2-fluoro-4-[[4-[(2Z)-2-methoxyimino-2-(4-methoxyphenyl)ethoxy]phenyl]methoxy]phenyl]propanoate

amino 3-[2-fluoro-4-[[4-[(2Z)-2-methoxyimino-2-(4-methoxyphenyl)ethoxy]phenyl]methoxy]phenyl]propanoate (PubChem CID 172973181) has the molecular formula C26H27FN2O6 and a molecular weight of 482.51 g/mol. Its IUPAC name is amino 3-[2-fluoro-4-[[4-[(2Z)-2-methoxyimino-2-(4-methoxyphenyl)ethoxy]phenyl]methoxy]phenyl]propanoate.

Molecular Properties

Compound Nameamino 3-[2-fluoro-4-[[4-[(2Z)-2-methoxyimino-2-(4-methoxyphenyl)ethoxy]phenyl]methoxy]phenyl]propanoate
PubChem CID172973181
Molecular FormulaC26H27FN2O6
Molecular Weight482.51 g/mol
Exact Mass482.19
IUPAC Nameamino 3-[2-fluoro-4-[[4-[(2Z)-2-methoxyimino-2-(4-methoxyphenyl)ethoxy]phenyl]methoxy]phenyl]propanoate
SMILESCO/N=C(\COc1ccc(COc2ccc(CCC(=O)ON)c(F)c2)cc1)c1ccc(OC)cc1
InChIInChI=1S/C26H27FN2O6/c1-31-21-11-6-20(7-12-21)25(29-32-2)17-34-22-9-3-18(4-10-22)16-33-23-13-5-19(24(27)15-23)8-14-26(30)35-28/h3-7,9-13,15H,8,14,16-17,28H2,1-2H3/b29-25+
InChIKeyNTEAJOMYINDIKR-XLVZBRSZSA-N
XLogP4.19
TPSA101.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.51
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze amino 3-[2-fluoro-4-[[4-[(2Z)-2-methoxyimino-2-(4-methoxyphenyl)ethoxy]phenyl]methoxy]phenyl]propanoate with MolForge

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Related Compounds

amino 3-[2-fluoro-4-[[3-methoxy-4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate
CID 172961080
3-[2-fluoro-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid
CID 56640142
ethyl 3-[2-hydroxy-4-[[4-(2-methoxyimino-2-phenylethoxy)phenyl]methoxy]phenyl]propanoate
CID 123239320
methyl 3-[4-[[4-[(2E)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate
CID 86695725
3-[2-cyano-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid
CID 56640209
3-[2-(cyanomethoxy)-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid
CID 56640643
(Z)-N-methoxy-2-[4-(phenoxymethyl)phenoxy]-1-phenylethanimine
CID 141330759
benzyl 3-amino-3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate
CID 88582976
3-cyano-3-[4-[[4-[(2Z)-2-(4-fluorophenyl)-2-methoxyiminoethoxy]phenyl]methoxy]phenyl]propanoic acid
CID 56640072
2,2,2-trifluoro-1-[4-[(4-methoxyphenyl)methoxy]phenyl]ethanone
CID 176890348
1-[4-[(4-methoxyphenyl)methoxy]phenyl]butan-1-one
CID 134129695
ethyl (E)-3-[2-methoxy-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]prop-2-enoate
CID 88581651

Frequently Asked Questions

What is the IUPAC name of amino 3-[2-fluoro-4-[[4-[(2Z)-2-methoxyimino-2-(4-methoxyphenyl)ethoxy]phenyl]methoxy]phenyl]propanoate?
The IUPAC name of amino 3-[2-fluoro-4-[[4-[(2Z)-2-methoxyimino-2-(4-methoxyphenyl)ethoxy]phenyl]methoxy]phenyl]propanoate (CID 172973181) is amino 3-[2-fluoro-4-[[4-[(2Z)-2-methoxyimino-2-(4-methoxyphenyl)ethoxy]phenyl]methoxy]phenyl]propanoate.
What is the SMILES notation for amino 3-[2-fluoro-4-[[4-[(2Z)-2-methoxyimino-2-(4-methoxyphenyl)ethoxy]phenyl]methoxy]phenyl]propanoate?
The canonical SMILES for amino 3-[2-fluoro-4-[[4-[(2Z)-2-methoxyimino-2-(4-methoxyphenyl)ethoxy]phenyl]methoxy]phenyl]propanoate is CO/N=C(\COc1ccc(COc2ccc(CCC(=O)ON)c(F)c2)cc1)c1ccc(OC)cc1.
What is the InChIKey of amino 3-[2-fluoro-4-[[4-[(2Z)-2-methoxyimino-2-(4-methoxyphenyl)ethoxy]phenyl]methoxy]phenyl]propanoate?
The InChIKey is NTEAJOMYINDIKR-XLVZBRSZSA-N. The full InChI is InChI=1S/C26H27FN2O6/c1-31-21-11-6-20(7-12-21)25(29-32-2)17-34-22-9-3-18(4-10-22)16-33-23-13-5-19(24(27)15-23)8-14-26(30)35-28/h3-7,9-13,15H,8,14,16-17,28H2,1-2H3/b29-25+.
What are the key properties of amino 3-[2-fluoro-4-[[4-[(2Z)-2-methoxyimino-2-(4-methoxyphenyl)ethoxy]phenyl]methoxy]phenyl]propanoate?
amino 3-[2-fluoro-4-[[4-[(2Z)-2-methoxyimino-2-(4-methoxyphenyl)ethoxy]phenyl]methoxy]phenyl]propanoate has a molecular weight of 482.51 g/mol, XLogP of 4.19, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for amino 3-[2-fluoro-4-[[4-[(2Z)-2-methoxyimino-2-(4-methoxyphenyl)ethoxy]phenyl]methoxy]phenyl]propanoate is sourced from PubChem (CID 172973181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).