ethyl 3-[4-[4-(methylideneamino)benzoyl]phenoxy]butanoate

C20H21NO4 — CID 144556802

IUPACethyl 3-[4-[4-(methylideneamino)benzoyl]phenoxy]butanoate
SMILESC=Nc1ccc(C(=O)c2ccc(OC(C)CC(=O)OCC)cc2)cc1
InChIInChI=1S/C20H21NO4/c1-4-24-19(22)13-14(2)25-18-11-7-16(8-12-18)20(23)15-5-9-17(21-3)10-6-15/h5-12,14H,3-4,13H2,1-2H3
InChIKeyRAQGQOQTSSLFFC-UHFFFAOYSA-N
MW339.39 g/mol
LogP3.97
Rot. Bonds8

About ethyl 3-[4-[4-(methylideneamino)benzoyl]phenoxy]butanoate

ethyl 3-[4-[4-(methylideneamino)benzoyl]phenoxy]butanoate (PubChem CID 144556802) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is ethyl 3-[4-[4-(methylideneamino)benzoyl]phenoxy]butanoate.

Molecular Properties

Compound Nameethyl 3-[4-[4-(methylideneamino)benzoyl]phenoxy]butanoate
PubChem CID144556802
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Nameethyl 3-[4-[4-(methylideneamino)benzoyl]phenoxy]butanoate
SMILESC=Nc1ccc(C(=O)c2ccc(OC(C)CC(=O)OCC)cc2)cc1
InChIInChI=1S/C20H21NO4/c1-4-24-19(22)13-14(2)25-18-11-7-16(8-12-18)20(23)15-5-9-17(21-3)10-6-15/h5-12,14H,3-4,13H2,1-2H3
InChIKeyRAQGQOQTSSLFFC-UHFFFAOYSA-N
XLogP3.97
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3S)-3-[4-[4-[4-[(2S)-4-ethoxy-4-oxobutan-2-yl]oxyphenyl]phenyl]phenoxy]butanoate
CID 67763826
methyl 3-[4-(4-isothiocyanatobenzoyl)phenoxy]butanoate
CID 71538377
bis[4-[(2R)-butan-2-yl]oxyphenyl]methanone
CID 131860857
4-[4-(4-isocyanatobenzoyl)phenoxy]pentan-2-one
CID 144556791
6-[4-[4-(methylideneamino)benzoyl]phenoxy]hexyl 2-methylbutanoate
CID 59887041
methyl 3-(4-ethoxyphenoxy)butanoate
CID 43535934
ethyl 3-[3-hydroxy-4-(1,3,5-triazin-2-yl)phenoxy]butanoate
CID 174393547
methyl 3-(4-methoxyphenoxy)butanoate
CID 43536008
methyl 3-[4-(4-methylphenyl)phenoxy]butanoate
CID 43536216
methyl 3-(4-ethylphenoxy)butanoate
CID 43535962
ethyl 3-amino-3-(4-propan-2-yloxyphenyl)propanoate
CID 4201753
ethyl (3S,4R)-4-(4-fluorophenoxy)-3-methylpentanoate
CID 146594312

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[4-(methylideneamino)benzoyl]phenoxy]butanoate?
The IUPAC name of ethyl 3-[4-[4-(methylideneamino)benzoyl]phenoxy]butanoate (CID 144556802) is ethyl 3-[4-[4-(methylideneamino)benzoyl]phenoxy]butanoate.
What is the SMILES notation for ethyl 3-[4-[4-(methylideneamino)benzoyl]phenoxy]butanoate?
The canonical SMILES for ethyl 3-[4-[4-(methylideneamino)benzoyl]phenoxy]butanoate is C=Nc1ccc(C(=O)c2ccc(OC(C)CC(=O)OCC)cc2)cc1.
What is the InChIKey of ethyl 3-[4-[4-(methylideneamino)benzoyl]phenoxy]butanoate?
The InChIKey is RAQGQOQTSSLFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4/c1-4-24-19(22)13-14(2)25-18-11-7-16(8-12-18)20(23)15-5-9-17(21-3)10-6-15/h5-12,14H,3-4,13H2,1-2H3.
What are the key properties of ethyl 3-[4-[4-(methylideneamino)benzoyl]phenoxy]butanoate?
ethyl 3-[4-[4-(methylideneamino)benzoyl]phenoxy]butanoate has a molecular weight of 339.39 g/mol, XLogP of 3.97, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[4-(methylideneamino)benzoyl]phenoxy]butanoate is sourced from PubChem (CID 144556802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).