carbon dioxide;ethyl (2E)-2-[(2-methoxy-3-methylanilino)methylidene]butanoate

C16H21NO5 — CID 158135585

IUPACcarbon dioxide;ethyl (2E)-2-[(2-methoxy-3-methylanilino)methylidene]butanoate
SMILESCCOC(=O)/C(=C/Nc1cccc(C)c1OC)CC.O=C=O
InChIInChI=1S/C15H21NO3.CO2/c1-5-12(15(17)19-6-2)10-16-13-9-7-8-11(3)14(13)18-4;2-1-3/h7-10,16H,5-6H2,1-4H3;/b12-10+;
InChIKeyFTHPEYUBVSZKOS-VHPXAQPISA-N
MW307.35 g/mol
LogP2.69
Rot. Bonds6

About carbon dioxide;ethyl (2E)-2-[(2-methoxy-3-methylanilino)methylidene]butanoate

carbon dioxide;ethyl (2E)-2-[(2-methoxy-3-methylanilino)methylidene]butanoate (PubChem CID 158135585) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is carbon dioxide;ethyl (2E)-2-[(2-methoxy-3-methylanilino)methylidene]butanoate.

Molecular Properties

Compound Namecarbon dioxide;ethyl (2E)-2-[(2-methoxy-3-methylanilino)methylidene]butanoate
PubChem CID158135585
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Namecarbon dioxide;ethyl (2E)-2-[(2-methoxy-3-methylanilino)methylidene]butanoate
SMILESCCOC(=O)/C(=C/Nc1cccc(C)c1OC)CC.O=C=O
InChIInChI=1S/C15H21NO3.CO2/c1-5-12(15(17)19-6-2)10-16-13-9-7-8-11(3)14(13)18-4;2-1-3/h7-10,16H,5-6H2,1-4H3;/b12-10+;
InChIKeyFTHPEYUBVSZKOS-VHPXAQPISA-N
XLogP2.69
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carbon dioxide;ethyl (2E)-2-[(2-methoxy-3-methylanilino)methylidene]butanoate?
The IUPAC name of carbon dioxide;ethyl (2E)-2-[(2-methoxy-3-methylanilino)methylidene]butanoate (CID 158135585) is carbon dioxide;ethyl (2E)-2-[(2-methoxy-3-methylanilino)methylidene]butanoate.
What is the SMILES notation for carbon dioxide;ethyl (2E)-2-[(2-methoxy-3-methylanilino)methylidene]butanoate?
The canonical SMILES for carbon dioxide;ethyl (2E)-2-[(2-methoxy-3-methylanilino)methylidene]butanoate is CCOC(=O)/C(=C/Nc1cccc(C)c1OC)CC.O=C=O.
What is the InChIKey of carbon dioxide;ethyl (2E)-2-[(2-methoxy-3-methylanilino)methylidene]butanoate?
The InChIKey is FTHPEYUBVSZKOS-VHPXAQPISA-N. The full InChI is InChI=1S/C15H21NO3.CO2/c1-5-12(15(17)19-6-2)10-16-13-9-7-8-11(3)14(13)18-4;2-1-3/h7-10,16H,5-6H2,1-4H3;/b12-10+;.
What are the key properties of carbon dioxide;ethyl (2E)-2-[(2-methoxy-3-methylanilino)methylidene]butanoate?
carbon dioxide;ethyl (2E)-2-[(2-methoxy-3-methylanilino)methylidene]butanoate has a molecular weight of 307.35 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;ethyl (2E)-2-[(2-methoxy-3-methylanilino)methylidene]butanoate is sourced from PubChem (CID 158135585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).