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

C32H28N4O7 — CID 17092150

IUPACmethyl 4-(4-benzoylpiperazin-1-yl)-3-[[(E)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)/C=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)c1
InChIInChI=1S/C32H28N4O7/c1-42-32(39)23-11-14-28(34-17-19-35(20-18-34)31(38)22-7-3-2-4-8-22)26(21-23)33-30(37)16-13-24-12-15-29(43-24)25-9-5-6-10-27(25)36(40)41/h2-16,21H,17-20H2,1H3,(H,33,37)/b16-13+
InChIKeyITPFLZHBNXUVFL-DTQAZKPQSA-N
MW580.60 g/mol
LogP5.26
Rot. Bonds8

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

methyl 4-(4-benzoylpiperazin-1-yl)-3-[[(E)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]benzoate (PubChem CID 17092150) has the molecular formula C32H28N4O7 and a molecular weight of 580.60 g/mol. Its IUPAC name is methyl 4-(4-benzoylpiperazin-1-yl)-3-[[(E)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-(4-benzoylpiperazin-1-yl)-3-[[(E)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]benzoate
PubChem CID17092150
Molecular FormulaC32H28N4O7
Molecular Weight580.60 g/mol
Exact Mass580.20
IUPAC Namemethyl 4-(4-benzoylpiperazin-1-yl)-3-[[(E)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)/C=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)c1
InChIInChI=1S/C32H28N4O7/c1-42-32(39)23-11-14-28(34-17-19-35(20-18-34)31(38)22-7-3-2-4-8-22)26(21-23)33-30(37)16-13-24-12-15-29(43-24)25-9-5-6-10-27(25)36(40)41/h2-16,21H,17-20H2,1H3,(H,33,37)/b16-13+
InChIKeyITPFLZHBNXUVFL-DTQAZKPQSA-N
XLogP5.26
TPSA135.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.60
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(4-benzoylpiperazin-1-yl)-3-[[(E)-3-[5-(4-fluorophenyl)furan-2-yl]prop-2-enoyl]amino]benzoate
CID 43914493
methyl 4-(4-benzoylpiperazin-1-yl)-3-(5-formylfuran-2-yl)benzoate
CID 169334489
methyl 4-(4-benzoylpiperazin-1-yl)-3-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]benzoate
CID 17091853
(E)-N-(2-methoxyphenyl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide
CID 1244910
N-(2-methylphenyl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide
CID 872614
N-[4-(4-benzoylpiperazin-1-yl)-3-chlorophenyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 17319265
methyl 4-(4-methylpiperazin-1-yl)-3-[[(E)-3-phenylprop-2-enoyl]amino]benzoate
CID 17335675
methyl 4-[4-(2-nitrophenyl)piperazine-1-carbonyl]benzoate
CID 27824973
(E)-N-[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-3-[5-(3,5-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 17319208
methyl 4-(4-methylpiperazin-1-yl)-3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoate
CID 17313314
(E)-N-(2,5-dichlorophenyl)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enamide
CID 1244901
methyl 4-(4-benzoylpiperazin-1-yl)-3-[[5-(4-bromophenyl)furan-2-carbonyl]amino]benzoate
CID 17092159

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-benzoylpiperazin-1-yl)-3-[[(E)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]benzoate?
The IUPAC name of methyl 4-(4-benzoylpiperazin-1-yl)-3-[[(E)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]benzoate (CID 17092150) is methyl 4-(4-benzoylpiperazin-1-yl)-3-[[(E)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]benzoate.
What is the SMILES notation for methyl 4-(4-benzoylpiperazin-1-yl)-3-[[(E)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]benzoate?
The canonical SMILES for methyl 4-(4-benzoylpiperazin-1-yl)-3-[[(E)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]benzoate is COC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)/C=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)c1.
What is the InChIKey of methyl 4-(4-benzoylpiperazin-1-yl)-3-[[(E)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]benzoate?
The InChIKey is ITPFLZHBNXUVFL-DTQAZKPQSA-N. The full InChI is InChI=1S/C32H28N4O7/c1-42-32(39)23-11-14-28(34-17-19-35(20-18-34)31(38)22-7-3-2-4-8-22)26(21-23)33-30(37)16-13-24-12-15-29(43-24)25-9-5-6-10-27(25)36(40)41/h2-16,21H,17-20H2,1H3,(H,33,37)/b16-13+.
What are the key properties of methyl 4-(4-benzoylpiperazin-1-yl)-3-[[(E)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]benzoate?
methyl 4-(4-benzoylpiperazin-1-yl)-3-[[(E)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]benzoate has a molecular weight of 580.60 g/mol, XLogP of 5.26, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-benzoylpiperazin-1-yl)-3-[[(E)-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 17092150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).