methyl 4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]benzoate

C16H18N2O3 — CID 2493645

IUPACmethyl 4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]benzoate
SMILESCCCCNC(=O)/C(C#N)=C/c1ccc(C(=O)OC)cc1
InChIInChI=1S/C16H18N2O3/c1-3-4-9-18-15(19)14(11-17)10-12-5-7-13(8-6-12)16(20)21-2/h5-8,10H,3-4,9H2,1-2H3,(H,18,19)/b14-10+
InChIKeyJKEBTCUGTAHCBG-GXDHUFHOSA-N
MW286.33 g/mol
LogP2.30
Rot. Bonds6

About methyl 4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]benzoate

methyl 4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]benzoate (PubChem CID 2493645) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is methyl 4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]benzoate
PubChem CID2493645
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Namemethyl 4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]benzoate
SMILESCCCCNC(=O)/C(C#N)=C/c1ccc(C(=O)OC)cc1
InChIInChI=1S/C16H18N2O3/c1-3-4-9-18-15(19)14(11-17)10-12-5-7-13(8-6-12)16(20)21-2/h5-8,10H,3-4,9H2,1-2H3,(H,18,19)/b14-10+
InChIKeyJKEBTCUGTAHCBG-GXDHUFHOSA-N
XLogP2.30
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]benzoate (CID 2493645) is methyl 4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]benzoate is CCCCNC(=O)/C(C#N)=C/c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]benzoate?
The InChIKey is JKEBTCUGTAHCBG-GXDHUFHOSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-3-4-9-18-15(19)14(11-17)10-12-5-7-13(8-6-12)16(20)21-2/h5-8,10H,3-4,9H2,1-2H3,(H,18,19)/b14-10+.
What are the key properties of methyl 4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]benzoate?
methyl 4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]benzoate has a molecular weight of 286.33 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 2493645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).