ethyl 3-[2-hydroxy-4-[[4-(2-methoxyimino-2-phenylethoxy)phenyl]methoxy]phenyl]propanoate

C27H29NO6 — CID 123239320

IUPACethyl 3-[2-hydroxy-4-[[4-(2-methoxyimino-2-phenylethoxy)phenyl]methoxy]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(OCc2ccc(OCC(=NOC)c3ccccc3)cc2)cc1O
InChIInChI=1S/C27H29NO6/c1-3-32-27(30)16-12-22-11-15-24(17-26(22)29)33-18-20-9-13-23(14-10-20)34-19-25(28-31-2)21-7-5-4-6-8-21/h4-11,13-15,17,29H,3,12,16,18-19H2,1-2H3
InChIKeyNHXAQPOKEFCGBQ-UHFFFAOYSA-N
MW463.53 g/mol
LogP4.90
Rot. Bonds12

About ethyl 3-[2-hydroxy-4-[[4-(2-methoxyimino-2-phenylethoxy)phenyl]methoxy]phenyl]propanoate

ethyl 3-[2-hydroxy-4-[[4-(2-methoxyimino-2-phenylethoxy)phenyl]methoxy]phenyl]propanoate (PubChem CID 123239320) has the molecular formula C27H29NO6 and a molecular weight of 463.53 g/mol. Its IUPAC name is ethyl 3-[2-hydroxy-4-[[4-(2-methoxyimino-2-phenylethoxy)phenyl]methoxy]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-hydroxy-4-[[4-(2-methoxyimino-2-phenylethoxy)phenyl]methoxy]phenyl]propanoate
PubChem CID123239320
Molecular FormulaC27H29NO6
Molecular Weight463.53 g/mol
Exact Mass463.20
IUPAC Nameethyl 3-[2-hydroxy-4-[[4-(2-methoxyimino-2-phenylethoxy)phenyl]methoxy]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(OCc2ccc(OCC(=NOC)c3ccccc3)cc2)cc1O
InChIInChI=1S/C27H29NO6/c1-3-32-27(30)16-12-22-11-15-24(17-26(22)29)33-18-20-9-13-23(14-10-20)34-19-25(28-31-2)21-7-5-4-6-8-21/h4-11,13-15,17,29H,3,12,16,18-19H2,1-2H3
InChIKeyNHXAQPOKEFCGBQ-UHFFFAOYSA-N
XLogP4.90
TPSA86.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

3-[2-fluoro-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid
CID 56640142
methyl 3-[4-[[4-[(2E)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate
CID 86695725
amino 3-[2-fluoro-4-[[4-[(2Z)-2-methoxyimino-2-(4-methoxyphenyl)ethoxy]phenyl]methoxy]phenyl]propanoate
CID 172973181
3-[2-cyano-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid
CID 56640209
(Z)-N-methoxy-2-[4-(phenoxymethyl)phenoxy]-1-phenylethanimine
CID 141330759
ethyl 3-[4-[[4-(2-methoxyimino-2-phenylethoxy)phenyl]methoxy]phenyl]prop-2-enoate
CID 123759809
amino 3-[2-fluoro-4-[[3-methoxy-4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate
CID 172961080
3-[2-(cyanomethoxy)-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid
CID 56640643
ethyl (E)-3-[2-methoxy-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]prop-2-enoate
CID 88581651
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]-3-phenylpropanoic acid
CID 56639772
3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]butanoic acid
CID 88581379

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-hydroxy-4-[[4-(2-methoxyimino-2-phenylethoxy)phenyl]methoxy]phenyl]propanoate?
The IUPAC name of ethyl 3-[2-hydroxy-4-[[4-(2-methoxyimino-2-phenylethoxy)phenyl]methoxy]phenyl]propanoate (CID 123239320) is ethyl 3-[2-hydroxy-4-[[4-(2-methoxyimino-2-phenylethoxy)phenyl]methoxy]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[2-hydroxy-4-[[4-(2-methoxyimino-2-phenylethoxy)phenyl]methoxy]phenyl]propanoate?
The canonical SMILES for ethyl 3-[2-hydroxy-4-[[4-(2-methoxyimino-2-phenylethoxy)phenyl]methoxy]phenyl]propanoate is CCOC(=O)CCc1ccc(OCc2ccc(OCC(=NOC)c3ccccc3)cc2)cc1O.
What is the InChIKey of ethyl 3-[2-hydroxy-4-[[4-(2-methoxyimino-2-phenylethoxy)phenyl]methoxy]phenyl]propanoate?
The InChIKey is NHXAQPOKEFCGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO6/c1-3-32-27(30)16-12-22-11-15-24(17-26(22)29)33-18-20-9-13-23(14-10-20)34-19-25(28-31-2)21-7-5-4-6-8-21/h4-11,13-15,17,29H,3,12,16,18-19H2,1-2H3.
What are the key properties of ethyl 3-[2-hydroxy-4-[[4-(2-methoxyimino-2-phenylethoxy)phenyl]methoxy]phenyl]propanoate?
ethyl 3-[2-hydroxy-4-[[4-(2-methoxyimino-2-phenylethoxy)phenyl]methoxy]phenyl]propanoate has a molecular weight of 463.53 g/mol, XLogP of 4.90, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-hydroxy-4-[[4-(2-methoxyimino-2-phenylethoxy)phenyl]methoxy]phenyl]propanoate is sourced from PubChem (CID 123239320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).