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

C26H27FN2O6 — CID 172961080

IUPACamino 3-[2-fluoro-4-[[3-methoxy-4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate
SMILESCO/N=C(\COc1ccc(COc2ccc(CCC(=O)ON)c(F)c2)cc1OC)c1ccccc1
InChIInChI=1S/C26H27FN2O6/c1-31-25-14-18(16-33-21-11-9-19(22(27)15-21)10-13-26(30)35-28)8-12-24(25)34-17-23(29-32-2)20-6-4-3-5-7-20/h3-9,11-12,14-15H,10,13,16-17,28H2,1-2H3/b29-23+
InChIKeyKNGBQRFCSMQBDW-BYNJWEBRSA-N
MW482.51 g/mol
LogP4.19
Rot. Bonds12

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

amino 3-[2-fluoro-4-[[3-methoxy-4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate (PubChem CID 172961080) has the molecular formula C26H27FN2O6 and a molecular weight of 482.51 g/mol. Its IUPAC name is amino 3-[2-fluoro-4-[[3-methoxy-4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate.

Molecular Properties

Compound Nameamino 3-[2-fluoro-4-[[3-methoxy-4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate
PubChem CID172961080
Molecular FormulaC26H27FN2O6
Molecular Weight482.51 g/mol
Exact Mass482.19
IUPAC Nameamino 3-[2-fluoro-4-[[3-methoxy-4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate
SMILESCO/N=C(\COc1ccc(COc2ccc(CCC(=O)ON)c(F)c2)cc1OC)c1ccccc1
InChIInChI=1S/C26H27FN2O6/c1-31-25-14-18(16-33-21-11-9-19(22(27)15-21)10-13-26(30)35-28)8-12-24(25)34-17-23(29-32-2)20-6-4-3-5-7-20/h3-9,11-12,14-15H,10,13,16-17,28H2,1-2H3/b29-23+
InChIKeyKNGBQRFCSMQBDW-BYNJWEBRSA-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-[[3-methoxy-4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate with MolForge

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Related Compounds

amino 3-[2-fluoro-4-[[4-[(2Z)-2-methoxyimino-2-(4-methoxyphenyl)ethoxy]phenyl]methoxy]phenyl]propanoate
CID 172973181
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
3-[2-fluoro-4-[[3-methoxy-4-[2-(methoxyamino)-2-phenylethenoxy]phenyl]methoxy]phenyl]propanoic acid
CID 123472115
(Z)-N-methoxy-2-[2-methoxy-4-[(3-methyl-2,3-dihydro-1-benzofuran-6-yl)oxymethyl]phenoxy]-1-phenylethanimine
CID 172922259
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
methyl 3-cyano-3-[4-[[3-fluoro-4-(2-methoxyimino-2-phenylethoxy)phenyl]methoxy]phenyl]propanoate
CID 123349543
(Z)-N-methoxy-2-[4-(phenoxymethyl)phenoxy]-1-phenylethanimine
CID 141330759
ethyl (E)-3-[2-methoxy-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]prop-2-enoate
CID 88581651
[4-[(3-fluoro-4-methoxyphenyl)methoxy]phenyl]-phenylmethanone
CID 7717780

Frequently Asked Questions

What is the IUPAC name of amino 3-[2-fluoro-4-[[3-methoxy-4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate?
The IUPAC name of amino 3-[2-fluoro-4-[[3-methoxy-4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate (CID 172961080) is amino 3-[2-fluoro-4-[[3-methoxy-4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate.
What is the SMILES notation for amino 3-[2-fluoro-4-[[3-methoxy-4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate?
The canonical SMILES for amino 3-[2-fluoro-4-[[3-methoxy-4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate is CO/N=C(\COc1ccc(COc2ccc(CCC(=O)ON)c(F)c2)cc1OC)c1ccccc1.
What is the InChIKey of amino 3-[2-fluoro-4-[[3-methoxy-4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate?
The InChIKey is KNGBQRFCSMQBDW-BYNJWEBRSA-N. The full InChI is InChI=1S/C26H27FN2O6/c1-31-25-14-18(16-33-21-11-9-19(22(27)15-21)10-13-26(30)35-28)8-12-24(25)34-17-23(29-32-2)20-6-4-3-5-7-20/h3-9,11-12,14-15H,10,13,16-17,28H2,1-2H3/b29-23+.
What are the key properties of amino 3-[2-fluoro-4-[[3-methoxy-4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate?
amino 3-[2-fluoro-4-[[3-methoxy-4-[(2Z)-2-methoxyimino-2-phenylethoxy]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-[[3-methoxy-4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate is sourced from PubChem (CID 172961080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).