ethyl 4-(4-benzoylpiperazin-1-yl)-3-[[(E)-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enoyl]amino]benzoate

C33H30FN3O5 — CID 43914493

IUPACethyl 4-(4-benzoylpiperazin-1-yl)-3-[[(E)-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)/C=C/c2ccc(-c3ccc(F)cc3)o2)c1
InChIInChI=1S/C33H30FN3O5/c1-2-41-33(40)25-10-15-29(36-18-20-37(21-19-36)32(39)24-6-4-3-5-7-24)28(22-25)35-31(38)17-14-27-13-16-30(42-27)23-8-11-26(34)12-9-23/h3-17,22H,2,18-21H2,1H3,(H,35,38)/b17-14+
InChIKeyONIPSZJURFYUMW-SAPNQHFASA-N
MW567.62 g/mol
LogP5.88
Rot. Bonds8

About ethyl 4-(4-benzoylpiperazin-1-yl)-3-[[(E)-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enoyl]amino]benzoate

ethyl 4-(4-benzoylpiperazin-1-yl)-3-[[(E)-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enoyl]amino]benzoate (PubChem CID 43914493) has the molecular formula C33H30FN3O5 and a molecular weight of 567.62 g/mol. Its IUPAC name is ethyl 4-(4-benzoylpiperazin-1-yl)-3-[[(E)-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-(4-benzoylpiperazin-1-yl)-3-[[(E)-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enoyl]amino]benzoate
PubChem CID43914493
Molecular FormulaC33H30FN3O5
Molecular Weight567.62 g/mol
Exact Mass567.22
IUPAC Nameethyl 4-(4-benzoylpiperazin-1-yl)-3-[[(E)-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)/C=C/c2ccc(-c3ccc(F)cc3)o2)c1
InChIInChI=1S/C33H30FN3O5/c1-2-41-33(40)25-10-15-29(36-18-20-37(21-19-36)32(39)24-6-4-3-5-7-24)28(22-25)35-31(38)17-14-27-13-16-30(42-27)23-8-11-26(34)12-9-23/h3-17,22H,2,18-21H2,1H3,(H,35,38)/b17-14+
InChIKeyONIPSZJURFYUMW-SAPNQHFASA-N
XLogP5.88
TPSA92.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.62
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-(4-benzoylpiperazin-1-yl)-3-[[(E)-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enoyl]amino]benzoate with MolForge

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Related Compounds

methyl 4-(4-benzoylpiperazin-1-yl)-3-[[(E)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]benzoate
CID 17092150
ethyl 4-(4-benzoylpiperazin-1-yl)-3-(5-formylfuran-2-yl)benzoate
CID 169333206
(E)-N-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17319208
(E)-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 17098746
methyl 4-(4-benzoylpiperazin-1-yl)-3-[[5-(4-bromophenyl)furan-2-carbonyl]amino]benzoate
CID 17092159
(E)-N-[2-(4-butanoylpiperazin-1-yl)-5-chlorophenyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
CID 17091553
(E)-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enamide
CID 17066273
methyl 4-(4-benzoylpiperazin-1-yl)-3-[[5-(3-chloro-4-fluorophenyl)furan-2-carbonyl]amino]benzoate
CID 17092162
(E)-3-[5-(3-chloro-4-fluorophenyl)furan-2-yl]-N-[5-chloro-2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]phenyl]prop-2-enamide
CID 43913796
ethyl 2-[4-(4-fluorobenzoyl)piperazin-1-yl]benzoate
CID 113080740
(E)-3-[5-(4-chlorophenyl)furan-2-yl]-N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]prop-2-enamide
CID 17358570
ethyl 3-[[(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]amino]benzoate
CID 17066448

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-benzoylpiperazin-1-yl)-3-[[(E)-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enoyl]amino]benzoate?
The IUPAC name of ethyl 4-(4-benzoylpiperazin-1-yl)-3-[[(E)-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enoyl]amino]benzoate (CID 43914493) is ethyl 4-(4-benzoylpiperazin-1-yl)-3-[[(E)-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enoyl]amino]benzoate.
What is the SMILES notation for ethyl 4-(4-benzoylpiperazin-1-yl)-3-[[(E)-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enoyl]amino]benzoate?
The canonical SMILES for ethyl 4-(4-benzoylpiperazin-1-yl)-3-[[(E)-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enoyl]amino]benzoate is CCOC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)/C=C/c2ccc(-c3ccc(F)cc3)o2)c1.
What is the InChIKey of ethyl 4-(4-benzoylpiperazin-1-yl)-3-[[(E)-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enoyl]amino]benzoate?
The InChIKey is ONIPSZJURFYUMW-SAPNQHFASA-N. The full InChI is InChI=1S/C33H30FN3O5/c1-2-41-33(40)25-10-15-29(36-18-20-37(21-19-36)32(39)24-6-4-3-5-7-24)28(22-25)35-31(38)17-14-27-13-16-30(42-27)23-8-11-26(34)12-9-23/h3-17,22H,2,18-21H2,1H3,(H,35,38)/b17-14+.
What are the key properties of ethyl 4-(4-benzoylpiperazin-1-yl)-3-[[(E)-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enoyl]amino]benzoate?
ethyl 4-(4-benzoylpiperazin-1-yl)-3-[[(E)-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enoyl]amino]benzoate has a molecular weight of 567.62 g/mol, XLogP of 5.88, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-benzoylpiperazin-1-yl)-3-[[(E)-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 43914493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).