methyl 3-[4-[[4-[(2E)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate

C26H27NO5 — CID 86695725

IUPACmethyl 3-[4-[[4-[(2E)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate
SMILESCO/N=C(/COc1ccc(COc2ccc(CCC(=O)OC)cc2)cc1)c1ccccc1
InChIInChI=1S/C26H27NO5/c1-29-26(28)17-12-20-8-13-23(14-9-20)31-18-21-10-15-24(16-11-21)32-19-25(27-30-2)22-6-4-3-5-7-22/h3-11,13-16H,12,17-19H2,1-2H3/b27-25-
InChIKeyROUWOHOOPXAATD-RFBIWTDZSA-N
MW433.50 g/mol
LogP4.80
Rot. Bonds11

About methyl 3-[4-[[4-[(2E)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate

methyl 3-[4-[[4-[(2E)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate (PubChem CID 86695725) has the molecular formula C26H27NO5 and a molecular weight of 433.50 g/mol. Its IUPAC name is methyl 3-[4-[[4-[(2E)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[[4-[(2E)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate
PubChem CID86695725
Molecular FormulaC26H27NO5
Molecular Weight433.50 g/mol
Exact Mass433.19
IUPAC Namemethyl 3-[4-[[4-[(2E)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate
SMILESCO/N=C(/COc1ccc(COc2ccc(CCC(=O)OC)cc2)cc1)c1ccccc1
InChIInChI=1S/C26H27NO5/c1-29-26(28)17-12-20-8-13-23(14-9-20)31-18-21-10-15-24(16-11-21)32-19-25(27-30-2)22-6-4-3-5-7-22/h3-11,13-16H,12,17-19H2,1-2H3/b27-25-
InChIKeyROUWOHOOPXAATD-RFBIWTDZSA-N
XLogP4.80
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-methoxy-2-[4-(phenoxymethyl)phenoxy]-1-phenylethanimine
CID 141330759
methyl 3-(4-phenylmethoxyphenyl)propanoate;3-(4-phenylmethoxyphenyl)propanoic acid
CID 161360857
methyl hypoiodite;methyl 3-(4-phenylmethoxyphenyl)propanoate
CID 142194241
3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methylamino]phenyl]propanoic acid
CID 56639921
ethyl 3-[2-hydroxy-4-[[4-(2-methoxyimino-2-phenylethoxy)phenyl]methoxy]phenyl]propanoate
CID 123239320
3-[2-fluoro-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid
CID 56640142
methyl 3-[4-[[4-(2-methoxyimino-2-phenylethoxy)phenyl]methoxy]phenyl]-4-prop-2-enoxybut-3-enoate
CID 123219033
methyl 3-cyclopropyl-3-[4-[[4-(2-methoxyimino-2-phenylethoxy)phenyl]methoxy]phenyl]propanoate
CID 123869827
3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]-3-phenylpropanoic acid
CID 56639772
benzyl 3-amino-3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate
CID 88582976
3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]butanoic acid
CID 88581379
3-[2-cyano-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid
CID 56640209

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[4-[(2E)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate?
The IUPAC name of methyl 3-[4-[[4-[(2E)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate (CID 86695725) is methyl 3-[4-[[4-[(2E)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[[4-[(2E)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[[4-[(2E)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate is CO/N=C(/COc1ccc(COc2ccc(CCC(=O)OC)cc2)cc1)c1ccccc1.
What is the InChIKey of methyl 3-[4-[[4-[(2E)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate?
The InChIKey is ROUWOHOOPXAATD-RFBIWTDZSA-N. The full InChI is InChI=1S/C26H27NO5/c1-29-26(28)17-12-20-8-13-23(14-9-20)31-18-21-10-15-24(16-11-21)32-19-25(27-30-2)22-6-4-3-5-7-22/h3-11,13-16H,12,17-19H2,1-2H3/b27-25-.
What are the key properties of methyl 3-[4-[[4-[(2E)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate?
methyl 3-[4-[[4-[(2E)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate has a molecular weight of 433.50 g/mol, XLogP of 4.80, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[4-[(2E)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate is sourced from PubChem (CID 86695725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).