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

C32H32N2O5 — CID 88582976

IUPACbenzyl 3-amino-3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate
SMILESCO/N=C(\COc1ccc(COc2ccc(C(N)CC(=O)OCc3ccccc3)cc2)cc1)c1ccccc1
InChIInChI=1S/C32H32N2O5/c1-36-34-31(27-10-6-3-7-11-27)23-38-28-16-12-25(13-17-28)21-37-29-18-14-26(15-19-29)30(33)20-32(35)39-22-24-8-4-2-5-9-24/h2-19,30H,20-23,33H2,1H3/b34-31+
InChIKeyITKDKOODECWMGE-WUVHBKSUSA-N
MW524.62 g/mol
LogP5.83
Rot. Bonds13

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

benzyl 3-amino-3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate (PubChem CID 88582976) has the molecular formula C32H32N2O5 and a molecular weight of 524.62 g/mol. Its IUPAC name is benzyl 3-amino-3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate.

Molecular Properties

Compound Namebenzyl 3-amino-3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate
PubChem CID88582976
Molecular FormulaC32H32N2O5
Molecular Weight524.62 g/mol
Exact Mass524.23
IUPAC Namebenzyl 3-amino-3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate
SMILESCO/N=C(\COc1ccc(COc2ccc(C(N)CC(=O)OCc3ccccc3)cc2)cc1)c1ccccc1
InChIInChI=1S/C32H32N2O5/c1-36-34-31(27-10-6-3-7-11-27)23-38-28-16-12-25(13-17-28)21-37-29-18-14-26(15-19-29)30(33)20-32(35)39-22-24-8-4-2-5-9-24/h2-19,30H,20-23,33H2,1H3/b34-31+
InChIKeyITKDKOODECWMGE-WUVHBKSUSA-N
XLogP5.83
TPSA92.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.62
LogP ≤ 55.83
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'}

Analyze benzyl 3-amino-3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate with MolForge

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Launch Full Analysis

Related Compounds

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
(Z)-N-methoxy-2-[4-(phenoxymethyl)phenoxy]-1-phenylethanimine
CID 141330759
methyl 3-cyclopropyl-3-[4-[[4-(2-methoxyimino-2-phenylethoxy)phenyl]methoxy]phenyl]propanoate
CID 123869827
methyl 3-[4-[[4-[(2E)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate
CID 86695725
sodium 3-cyano-3-[4-[[4-[(2E)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate
CID 56640355
ethyl (3S)-3-amino-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride
CID 171230805
3-amino-3-[4-[[4-[(2E)-2-cyclopropyl-2-methoxyiminoethoxy]phenyl]methoxy]phenyl]propanoic acid
CID 88581470
2-[4-[[4-[[(Z)-N-methoxy-C-phenylcarbonimidoyl]oxymethyl]phenyl]methoxy]phenoxy]acetic acid
CID 56639844
3-[2-fluoro-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid
CID 56640142
ethyl 3-[4-[[4-(2-methoxyimino-2-phenylethoxy)phenyl]methoxy]phenyl]prop-2-enoate
CID 123759809
ethyl 3-[2-hydroxy-4-[[4-(2-methoxyimino-2-phenylethoxy)phenyl]methoxy]phenyl]propanoate
CID 123239320

Frequently Asked Questions

What is the IUPAC name of benzyl 3-amino-3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate?
The IUPAC name of benzyl 3-amino-3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate (CID 88582976) is benzyl 3-amino-3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate.
What is the SMILES notation for benzyl 3-amino-3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate?
The canonical SMILES for benzyl 3-amino-3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate is CO/N=C(\COc1ccc(COc2ccc(C(N)CC(=O)OCc3ccccc3)cc2)cc1)c1ccccc1.
What is the InChIKey of benzyl 3-amino-3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate?
The InChIKey is ITKDKOODECWMGE-WUVHBKSUSA-N. The full InChI is InChI=1S/C32H32N2O5/c1-36-34-31(27-10-6-3-7-11-27)23-38-28-16-12-25(13-17-28)21-37-29-18-14-26(15-19-29)30(33)20-32(35)39-22-24-8-4-2-5-9-24/h2-19,30H,20-23,33H2,1H3/b34-31+.
What are the key properties of benzyl 3-amino-3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate?
benzyl 3-amino-3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate has a molecular weight of 524.62 g/mol, XLogP of 5.83, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-amino-3-[4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoate is sourced from PubChem (CID 88582976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).