methyl 7-[formyl(phenylmethoxy)amino]-3-oxo-2-phenylheptanoate

C22H25NO5 — CID 57082601

IUPACmethyl 7-[formyl(phenylmethoxy)amino]-3-oxo-2-phenylheptanoate
SMILESCOC(=O)C(C(=O)CCCCN(C=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C22H25NO5/c1-27-22(26)21(19-12-6-3-7-13-19)20(25)14-8-9-15-23(17-24)28-16-18-10-4-2-5-11-18/h2-7,10-13,17,21H,8-9,14-16H2,1H3
InChIKeyXACCWOXCGQTWBD-UHFFFAOYSA-N
MW383.44 g/mol
LogP3.27
Rot. Bonds12

About methyl 7-[formyl(phenylmethoxy)amino]-3-oxo-2-phenylheptanoate

methyl 7-[formyl(phenylmethoxy)amino]-3-oxo-2-phenylheptanoate (PubChem CID 57082601) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is methyl 7-[formyl(phenylmethoxy)amino]-3-oxo-2-phenylheptanoate.

Molecular Properties

Compound Namemethyl 7-[formyl(phenylmethoxy)amino]-3-oxo-2-phenylheptanoate
PubChem CID57082601
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Namemethyl 7-[formyl(phenylmethoxy)amino]-3-oxo-2-phenylheptanoate
SMILESCOC(=O)C(C(=O)CCCCN(C=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C22H25NO5/c1-27-22(26)21(19-12-6-3-7-13-19)20(25)14-8-9-15-23(17-24)28-16-18-10-4-2-5-11-18/h2-7,10-13,17,21H,8-9,14-16H2,1H3
InChIKeyXACCWOXCGQTWBD-UHFFFAOYSA-N
XLogP3.27
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-pentyl-N-phenylmethoxyformamide
CID 88956477
N-(4-hydroxybutyl)-N-phenylmethoxyformamide
CID 87139283
N-(8-hydroxyoctyl)-N-phenylmethoxyformamide
CID 57042155
N-[[formyl(phenylmethoxy)amino]methyl]decanamide
CID 54293810
N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-N-phenylmethoxyformamide
CID 57164211
2-[[formyl(phenylmethoxy)amino]methyl]hexanoic acid
CID 22256535
dimethyl 2-phenylpropanedioate;ethane
CID 91499304
3-O-benzyl 1-O-methyl 2-(4-undecoxyphenyl)propanedioate
CID 23044609
methyl 5-[methyl(phenylmethoxycarbonyl)amino]pentanoate
CID 139381333
methyl 3-oxo-2-(2-phenylethyl)octanoate
CID 18370999
N-(3-diethoxyphosphoryl-3-phenylpropyl)-N-phenylmethoxyformamide
CID 11315702
[4-[formyl(phenylmethoxy)amino]-2-methyl-1-phosphonobutyl]phosphonic acid
CID 90923448

Frequently Asked Questions

What is the IUPAC name of methyl 7-[formyl(phenylmethoxy)amino]-3-oxo-2-phenylheptanoate?
The IUPAC name of methyl 7-[formyl(phenylmethoxy)amino]-3-oxo-2-phenylheptanoate (CID 57082601) is methyl 7-[formyl(phenylmethoxy)amino]-3-oxo-2-phenylheptanoate.
What is the SMILES notation for methyl 7-[formyl(phenylmethoxy)amino]-3-oxo-2-phenylheptanoate?
The canonical SMILES for methyl 7-[formyl(phenylmethoxy)amino]-3-oxo-2-phenylheptanoate is COC(=O)C(C(=O)CCCCN(C=O)OCc1ccccc1)c1ccccc1.
What is the InChIKey of methyl 7-[formyl(phenylmethoxy)amino]-3-oxo-2-phenylheptanoate?
The InChIKey is XACCWOXCGQTWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO5/c1-27-22(26)21(19-12-6-3-7-13-19)20(25)14-8-9-15-23(17-24)28-16-18-10-4-2-5-11-18/h2-7,10-13,17,21H,8-9,14-16H2,1H3.
What are the key properties of methyl 7-[formyl(phenylmethoxy)amino]-3-oxo-2-phenylheptanoate?
methyl 7-[formyl(phenylmethoxy)amino]-3-oxo-2-phenylheptanoate has a molecular weight of 383.44 g/mol, XLogP of 3.27, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[formyl(phenylmethoxy)amino]-3-oxo-2-phenylheptanoate is sourced from PubChem (CID 57082601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).