butyl 4-[5-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoate

C25H21ClN2O4 — CID 126069717

IUPACbutyl 4-[5-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoate
SMILESCCCCOC(=O)c1ccc(-c2ccc(/C=C(\C#N)C(=O)Nc3ccc(Cl)cc3)o2)cc1
InChIInChI=1S/C25H21ClN2O4/c1-2-3-14-31-25(30)18-6-4-17(5-7-18)23-13-12-22(32-23)15-19(16-27)24(29)28-21-10-8-20(26)9-11-21/h4-13,15H,2-3,14H2,1H3,(H,28,29)/b19-15+
InChIKeyKSFFRHXLJNKCRD-XDJHFCHBSA-N
MW448.91 g/mol
LogP6.10
Rot. Bonds8

About butyl 4-[5-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoate

butyl 4-[5-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoate (PubChem CID 126069717) has the molecular formula C25H21ClN2O4 and a molecular weight of 448.91 g/mol. Its IUPAC name is butyl 4-[5-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoate.

Molecular Properties

Compound Namebutyl 4-[5-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoate
PubChem CID126069717
Molecular FormulaC25H21ClN2O4
Molecular Weight448.91 g/mol
Exact Mass448.12
IUPAC Namebutyl 4-[5-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoate
SMILESCCCCOC(=O)c1ccc(-c2ccc(/C=C(\C#N)C(=O)Nc3ccc(Cl)cc3)o2)cc1
InChIInChI=1S/C25H21ClN2O4/c1-2-3-14-31-25(30)18-6-4-17(5-7-18)23-13-12-22(32-23)15-19(16-27)24(29)28-21-10-8-20(26)9-11-21/h4-13,15H,2-3,14H2,1H3,(H,28,29)/b19-15+
InChIKeyKSFFRHXLJNKCRD-XDJHFCHBSA-N
XLogP6.10
TPSA92.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.91
LogP ≤ 56.10
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-[5-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

butyl 4-[[2-cyano-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]benzoate
CID 3599757
ethyl 4-[[(E)-2-cyano-3-[5-(4-methylphenyl)furan-2-yl]prop-2-enoyl]amino]benzoate
CID 6070067
butyl 4-[[3-(4-chlorophenyl)-2-cyanoprop-2-enoyl]amino]benzoate
CID 2790014
butyl 4-[5-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 6370746
decyl 4-[5-[(E)-2-cyano-3-decoxy-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 6238287
3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-phenylprop-2-enamide
CID 796826
heptyl 3-[5-(4-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoate
CID 5221844
butyl 4-[5-[(Z)-3-[[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 2088571
4-[5-[2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 1269200
4-[5-[(Z)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 7782613
butyl 4-[5-[2-cyano-3-[[5-[(2,3-dichlorophenyl)methyl]-1,3-thiazol-2-yl]amino]-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 3311808
(Z)-N-(4-chlorophenyl)-2-cyano-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 99892590

Frequently Asked Questions

What is the IUPAC name of butyl 4-[5-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoate?
The IUPAC name of butyl 4-[5-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoate (CID 126069717) is butyl 4-[5-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoate.
What is the SMILES notation for butyl 4-[5-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoate?
The canonical SMILES for butyl 4-[5-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoate is CCCCOC(=O)c1ccc(-c2ccc(/C=C(\C#N)C(=O)Nc3ccc(Cl)cc3)o2)cc1.
What is the InChIKey of butyl 4-[5-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoate?
The InChIKey is KSFFRHXLJNKCRD-XDJHFCHBSA-N. The full InChI is InChI=1S/C25H21ClN2O4/c1-2-3-14-31-25(30)18-6-4-17(5-7-18)23-13-12-22(32-23)15-19(16-27)24(29)28-21-10-8-20(26)9-11-21/h4-13,15H,2-3,14H2,1H3,(H,28,29)/b19-15+.
What are the key properties of butyl 4-[5-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoate?
butyl 4-[5-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoate has a molecular weight of 448.91 g/mol, XLogP of 6.10, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[5-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoate is sourced from PubChem (CID 126069717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).