ethyl 3-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]benzoate

C22H17Cl2NO4 — CID 17066448

IUPACethyl 3-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)/C=C/c2ccc(-c3cc(Cl)cc(Cl)c3)o2)c1
InChIInChI=1S/C22H17Cl2NO4/c1-2-28-22(27)14-4-3-5-18(12-14)25-21(26)9-7-19-6-8-20(29-19)15-10-16(23)13-17(24)11-15/h3-13H,2H2,1H3,(H,25,26)/b9-7+
InChIKeyZGTKOOYRLISTRN-VQHVLOKHSA-N
MW430.29 g/mol
LogP6.08
Rot. Bonds6

About ethyl 3-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]benzoate

ethyl 3-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]benzoate (PubChem CID 17066448) has the molecular formula C22H17Cl2NO4 and a molecular weight of 430.29 g/mol. Its IUPAC name is ethyl 3-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]benzoate
PubChem CID17066448
Molecular FormulaC22H17Cl2NO4
Molecular Weight430.29 g/mol
Exact Mass429.05
IUPAC Nameethyl 3-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)/C=C/c2ccc(-c3cc(Cl)cc(Cl)c3)o2)c1
InChIInChI=1S/C22H17Cl2NO4/c1-2-28-22(27)14-4-3-5-18(12-14)25-21(26)9-7-19-6-8-20(29-19)15-10-16(23)13-17(24)11-15/h3-13H,2H2,1H3,(H,25,26)/b9-7+
InChIKeyZGTKOOYRLISTRN-VQHVLOKHSA-N
XLogP6.08
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.29
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 5-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]benzene-1,3-dicarboxylate
CID 17117500
ethyl 3-[3-(3,4-dichlorophenyl)prop-2-enoylamino]benzoate
CID 4181122
2-chloro-N-[3-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]phenyl]benzamide
CID 17117694
(E)-N-(4-aminophenyl)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 100828816
ethyl 4-[5-[3-(3-benzamidophenyl)-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 4736135
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[3-(5-ethyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide
CID 17116925
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[[3-(propanoylamino)phenyl]carbamothioyl]prop-2-enamide
CID 17114339
4-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]benzoic acid
CID 28686539
2,4-dichloro-N-[3-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]phenyl]benzamide
CID 17319130
N-[3-[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]phenyl]-2-methylfuran-3-carboxamide
CID 18830572
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide
CID 17116915
ethyl 3-[5-[(E)-3-oxo-3-phenylprop-1-enyl]furan-2-yl]benzoate
CID 50887305

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]benzoate?
The IUPAC name of ethyl 3-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]benzoate (CID 17066448) is ethyl 3-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)/C=C/c2ccc(-c3cc(Cl)cc(Cl)c3)o2)c1.
What is the InChIKey of ethyl 3-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]benzoate?
The InChIKey is ZGTKOOYRLISTRN-VQHVLOKHSA-N. The full InChI is InChI=1S/C22H17Cl2NO4/c1-2-28-22(27)14-4-3-5-18(12-14)25-21(26)9-7-19-6-8-20(29-19)15-10-16(23)13-17(24)11-15/h3-13H,2H2,1H3,(H,25,26)/b9-7+.
What are the key properties of ethyl 3-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]benzoate?
ethyl 3-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]benzoate has a molecular weight of 430.29 g/mol, XLogP of 6.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 17066448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).