(E)-3-(1,3-benzoxazol-2-yl)-1-[4-(2-nitrophenyl)piperazin-1-yl]prop-2-en-1-one

C20H18N4O4 — CID 30492994

IUPAC(E)-3-(1,3-benzoxazol-2-yl)-1-[4-(2-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1nc2ccccc2o1)N1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H18N4O4/c25-20(10-9-19-21-15-5-1-4-8-18(15)28-19)23-13-11-22(12-14-23)16-6-2-3-7-17(16)24(26)27/h1-10H,11-14H2/b10-9+
InChIKeyCWXJKFFPBCPHPF-MDZDMXLPSA-N
MW378.39 g/mol
LogP3.10
Rot. Bonds4

About (E)-3-(1,3-benzoxazol-2-yl)-1-[4-(2-nitrophenyl)piperazin-1-yl]prop-2-en-1-one

(E)-3-(1,3-benzoxazol-2-yl)-1-[4-(2-nitrophenyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 30492994) has the molecular formula C20H18N4O4 and a molecular weight of 378.39 g/mol. Its IUPAC name is (E)-3-(1,3-benzoxazol-2-yl)-1-[4-(2-nitrophenyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1,3-benzoxazol-2-yl)-1-[4-(2-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID30492994
Molecular FormulaC20H18N4O4
Molecular Weight378.39 g/mol
Exact Mass378.13
IUPAC Name(E)-3-(1,3-benzoxazol-2-yl)-1-[4-(2-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1nc2ccccc2o1)N1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H18N4O4/c25-20(10-9-19-21-15-5-1-4-8-18(15)28-19)23-13-11-22(12-14-23)16-6-2-3-7-17(16)24(26)27/h1-10H,11-14H2/b10-9+
InChIKeyCWXJKFFPBCPHPF-MDZDMXLPSA-N
XLogP3.10
TPSA92.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

3-(1,3-benzoxazol-2-yl)-1-(4-pyrazin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 126805749
3-(1,3-benzoxazol-2-yl)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]prop-2-en-1-one
CID 103597613
2-[1-(2-nitrophenyl)piperidin-4-yl]-1,3-benzoxazole
CID 33089272
methyl 1-[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]piperidine-4-carboxylate
CID 78803554
(E)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one
CID 1309271
(E)-3-(1-benzyltriazol-4-yl)-1-[4-(2-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
CID 26922723
1-[3-(1,3-benzoxazol-2-yl)prop-2-enoyl]pyrrolidine-3-carboxamide
CID 126766527
(E)-3-(2,5-dimethoxyphenyl)-1-[4-(2-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
CID 26556275
(E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-1-[4-(2-nitrophenyl)piperazin-1-yl]prop-2-en-1-one
CID 46798242
(E)-3-(1,3-benzoxazol-2-yl)-1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 46817152
(E)-3-(1,3-benzoxazol-2-yl)-1-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 31725733
3-(2-nitrophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 73422093

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzoxazol-2-yl)-1-[4-(2-nitrophenyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(1,3-benzoxazol-2-yl)-1-[4-(2-nitrophenyl)piperazin-1-yl]prop-2-en-1-one (CID 30492994) is (E)-3-(1,3-benzoxazol-2-yl)-1-[4-(2-nitrophenyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1,3-benzoxazol-2-yl)-1-[4-(2-nitrophenyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(1,3-benzoxazol-2-yl)-1-[4-(2-nitrophenyl)piperazin-1-yl]prop-2-en-1-one is O=C(/C=C/c1nc2ccccc2o1)N1CCN(c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of (E)-3-(1,3-benzoxazol-2-yl)-1-[4-(2-nitrophenyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is CWXJKFFPBCPHPF-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H18N4O4/c25-20(10-9-19-21-15-5-1-4-8-18(15)28-19)23-13-11-22(12-14-23)16-6-2-3-7-17(16)24(26)27/h1-10H,11-14H2/b10-9+.
What are the key properties of (E)-3-(1,3-benzoxazol-2-yl)-1-[4-(2-nitrophenyl)piperazin-1-yl]prop-2-en-1-one?
(E)-3-(1,3-benzoxazol-2-yl)-1-[4-(2-nitrophenyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 378.39 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzoxazol-2-yl)-1-[4-(2-nitrophenyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 30492994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).