butyl 4-[[2-cyano-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]benzoate

C20H20N2O4 — CID 3599757

IUPACbutyl 4-[[2-cyano-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)C(C#N)=Cc2ccc(C)o2)cc1
InChIInChI=1S/C20H20N2O4/c1-3-4-11-25-20(24)15-6-8-17(9-7-15)22-19(23)16(13-21)12-18-10-5-14(2)26-18/h5-10,12H,3-4,11H2,1-2H3,(H,22,23)
InChIKeyAMAWXXCWWSXLAH-UHFFFAOYSA-N
MW352.39 g/mol
LogP4.09
Rot. Bonds7

About butyl 4-[[2-cyano-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]benzoate

butyl 4-[[2-cyano-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]benzoate (PubChem CID 3599757) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is butyl 4-[[2-cyano-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[2-cyano-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]benzoate
PubChem CID3599757
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Namebutyl 4-[[2-cyano-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)C(C#N)=Cc2ccc(C)o2)cc1
InChIInChI=1S/C20H20N2O4/c1-3-4-11-25-20(24)15-6-8-17(9-7-15)22-19(23)16(13-21)12-18-10-5-14(2)26-18/h5-10,12H,3-4,11H2,1-2H3,(H,22,23)
InChIKeyAMAWXXCWWSXLAH-UHFFFAOYSA-N
XLogP4.09
TPSA92.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze butyl 4-[[2-cyano-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]benzoate 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

butyl 4-[5-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 126069717
pentyl 4-[[2-cyano-3-(furan-2-yl)prop-2-enoyl]amino]benzoate
CID 3767883
butyl 4-[[3-(4-chlorophenyl)-2-cyanoprop-2-enoyl]amino]benzoate
CID 2790014
(E)-2-cyano-N-(4-methoxyphenyl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 738798
ethyl 4-[[(E)-2-cyano-3-[5-(4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]benzoate
CID 6070067
(Z)-N-(4-chlorophenyl)-2-cyano-3-(5-methylfuran-2-yl)prop-2-enamide
CID 738795
(E)-2-cyano-3-(5-methylfuran-2-yl)-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 17373348
butyl 4-[[(Z)-2-cyano-3-(2-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzoate
CID 2130582
butyl 4-[5-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 6370746
butyl 4-[[(Z)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 18558485
ethyl 4-[[(E)-3-(4-butoxy-3-methoxyphenyl)-2-cyanoprop-2-enoyl]amino]benzoate
CID 2344110
ethyl 2-[[(E)-2-cyano-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]benzoate
CID 705015

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[2-cyano-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]benzoate?
The IUPAC name of butyl 4-[[2-cyano-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]benzoate (CID 3599757) is butyl 4-[[2-cyano-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[2-cyano-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]benzoate?
The canonical SMILES for butyl 4-[[2-cyano-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)C(C#N)=Cc2ccc(C)o2)cc1.
What is the InChIKey of butyl 4-[[2-cyano-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]benzoate?
The InChIKey is AMAWXXCWWSXLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-3-4-11-25-20(24)15-6-8-17(9-7-15)22-19(23)16(13-21)12-18-10-5-14(2)26-18/h5-10,12H,3-4,11H2,1-2H3,(H,22,23).
What are the key properties of butyl 4-[[2-cyano-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]benzoate?
butyl 4-[[2-cyano-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]benzoate has a molecular weight of 352.39 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[2-cyano-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 3599757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).