2-phenylmethoxyethyl (2Z)-2-[(2-cyanophenyl)methylidene]-3-oxobutanoate

C21H19NO4 — CID 70070367

IUPAC2-phenylmethoxyethyl (2Z)-2-[(2-cyanophenyl)methylidene]-3-oxobutanoate
SMILESCC(=O)/C(=C/c1ccccc1C#N)C(=O)OCCOCc1ccccc1
InChIInChI=1S/C21H19NO4/c1-16(23)20(13-18-9-5-6-10-19(18)14-22)21(24)26-12-11-25-15-17-7-3-2-4-8-17/h2-10,13H,11-12,15H2,1H3/b20-13-
InChIKeyBWUSYDKPSJGBPN-MOSHPQCFSA-N
MW349.39 g/mol
LogP3.29
Rot. Bonds8

About 2-phenylmethoxyethyl (2Z)-2-[(2-cyanophenyl)methylidene]-3-oxobutanoate

2-phenylmethoxyethyl (2Z)-2-[(2-cyanophenyl)methylidene]-3-oxobutanoate (PubChem CID 70070367) has the molecular formula C21H19NO4 and a molecular weight of 349.39 g/mol. Its IUPAC name is 2-phenylmethoxyethyl (2Z)-2-[(2-cyanophenyl)methylidene]-3-oxobutanoate.

Molecular Properties

Compound Name2-phenylmethoxyethyl (2Z)-2-[(2-cyanophenyl)methylidene]-3-oxobutanoate
PubChem CID70070367
Molecular FormulaC21H19NO4
Molecular Weight349.39 g/mol
Exact Mass349.13
IUPAC Name2-phenylmethoxyethyl (2Z)-2-[(2-cyanophenyl)methylidene]-3-oxobutanoate
SMILESCC(=O)/C(=C/c1ccccc1C#N)C(=O)OCCOCc1ccccc1
InChIInChI=1S/C21H19NO4/c1-16(23)20(13-18-9-5-6-10-19(18)14-22)21(24)26-12-11-25-15-17-7-3-2-4-8-17/h2-10,13H,11-12,15H2,1H3/b20-13-
InChIKeyBWUSYDKPSJGBPN-MOSHPQCFSA-N
XLogP3.29
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 2-phenylmethoxyethyl (2Z)-2-[(2-cyanophenyl)methylidene]-3-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-phenylsulfanylethyl (2Z)-2-[(2-cyanophenyl)methylidene]-3-oxobutanoate
CID 70532563
4-oxo-3-phenylmethoxycarbonylpent-2-enoic acid
CID 72683342
2-phenylmethoxyethyl 3-oxobutanoate
CID 14025141
acetic acid;phenylmethoxymethylbenzene
CID 175214238
2-phenylethyl 2-[(3-nitrophenyl)methylidene]-3-oxobutanoate
CID 71397058
3-phenylpropyl 2-[(3-chlorophenyl)methylidene]-3-oxobutanoate
CID 69075917
2-ethyl-2-(2-phenylmethoxyethoxycarbonyl)butanoic acid
CID 54396741
aminomethyl 2-phenylmethoxyethyl carbonate
CID 134483943
2-oxo-2-(3-phenylmethoxypropoxy)acetic acid
CID 90995825
octyl (2Z)-2-[(2-nitrophenyl)methylidene]-3-oxobutanoate
CID 19844785
2-methyl-3-oxo-2-(2-phenylmethoxyethyl)butanenitrile
CID 130537416
methyl 2-cyano-5-phenylmethoxypentanoate
CID 102226859

Frequently Asked Questions

What is the IUPAC name of 2-phenylmethoxyethyl (2Z)-2-[(2-cyanophenyl)methylidene]-3-oxobutanoate?
The IUPAC name of 2-phenylmethoxyethyl (2Z)-2-[(2-cyanophenyl)methylidene]-3-oxobutanoate (CID 70070367) is 2-phenylmethoxyethyl (2Z)-2-[(2-cyanophenyl)methylidene]-3-oxobutanoate.
What is the SMILES notation for 2-phenylmethoxyethyl (2Z)-2-[(2-cyanophenyl)methylidene]-3-oxobutanoate?
The canonical SMILES for 2-phenylmethoxyethyl (2Z)-2-[(2-cyanophenyl)methylidene]-3-oxobutanoate is CC(=O)/C(=C/c1ccccc1C#N)C(=O)OCCOCc1ccccc1.
What is the InChIKey of 2-phenylmethoxyethyl (2Z)-2-[(2-cyanophenyl)methylidene]-3-oxobutanoate?
The InChIKey is BWUSYDKPSJGBPN-MOSHPQCFSA-N. The full InChI is InChI=1S/C21H19NO4/c1-16(23)20(13-18-9-5-6-10-19(18)14-22)21(24)26-12-11-25-15-17-7-3-2-4-8-17/h2-10,13H,11-12,15H2,1H3/b20-13-.
What are the key properties of 2-phenylmethoxyethyl (2Z)-2-[(2-cyanophenyl)methylidene]-3-oxobutanoate?
2-phenylmethoxyethyl (2Z)-2-[(2-cyanophenyl)methylidene]-3-oxobutanoate has a molecular weight of 349.39 g/mol, XLogP of 3.29, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylmethoxyethyl (2Z)-2-[(2-cyanophenyl)methylidene]-3-oxobutanoate is sourced from PubChem (CID 70070367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).