6-(2-chlorobenzoyl)-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-benzoxazol-2-one

C25H21ClN4O5 — CID 10323416

IUPAC6-(2-chlorobenzoyl)-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-benzoxazol-2-one
SMILESO=C(c1ccc2c(c1)oc(=O)n2CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccccc1Cl
InChIInChI=1S/C25H21ClN4O5/c26-21-4-2-1-3-20(21)24(31)17-5-10-22-23(15-17)35-25(32)29(22)16-27-11-13-28(14-12-27)18-6-8-19(9-7-18)30(33)34/h1-10,15H,11-14,16H2
InChIKeyHLNMYCFXSGOAKB-UHFFFAOYSA-N
MW492.92 g/mol
LogP4.17
Rot. Bonds6

About 6-(2-chlorobenzoyl)-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-benzoxazol-2-one

6-(2-chlorobenzoyl)-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-benzoxazol-2-one (PubChem CID 10323416) has the molecular formula C25H21ClN4O5 and a molecular weight of 492.92 g/mol. Its IUPAC name is 6-(2-chlorobenzoyl)-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-(2-chlorobenzoyl)-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-benzoxazol-2-one
PubChem CID10323416
Molecular FormulaC25H21ClN4O5
Molecular Weight492.92 g/mol
Exact Mass492.12
IUPAC Name6-(2-chlorobenzoyl)-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-benzoxazol-2-one
SMILESO=C(c1ccc2c(c1)oc(=O)n2CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccccc1Cl
InChIInChI=1S/C25H21ClN4O5/c26-21-4-2-1-3-20(21)24(31)17-5-10-22-23(15-17)35-25(32)29(22)16-27-11-13-28(14-12-27)18-6-8-19(9-7-18)30(33)34/h1-10,15H,11-14,16H2
InChIKeyHLNMYCFXSGOAKB-UHFFFAOYSA-N
XLogP4.17
TPSA101.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.92
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

6-(2-chlorobenzoyl)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-methyl-1,3-benzoxazol-2-one
CID 11202437
6-(3-chlorobenzoyl)-5-methyl-3-[(4-phenylpiperazin-1-yl)methyl]-1,3-benzoxazol-2-one
CID 25111658
6-benzoyl-3-(piperidin-1-ylmethyl)-1,3-benzoxazol-2-one
CID 3062964
6-morpholin-4-ylsulfonyl-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-benzoxazol-2-one
CID 19259809
6-acetyl-3-[(E)-4-[4-(4-methylphenyl)piperazin-1-yl]but-2-enyl]-1,3-benzoxazol-2-one
CID 143767707
ethyl 4-[[5-chloro-6-(2-chlorobenzoyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]piperazine-1-carboxylate
CID 10344988
6-(4-methoxybenzoyl)-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-benzoxazol-2-one
CID 10071443
6-bromo-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3-benzoxazol-2-one
CID 55681446
1-[(2-chloro-5-nitrophenyl)methyl]-4-(4-nitrophenyl)piperazine
CID 2838664
2-(2-chlorophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 5042331
3-(morpholin-4-ylmethyl)-6-[(E)-3-phenylprop-2-enoyl]-1,3-benzoxazol-2-one
CID 24744902
N-[(2-chlorophenyl)methyl]-N-methyl-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 78795070

Frequently Asked Questions

What is the IUPAC name of 6-(2-chlorobenzoyl)-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-benzoxazol-2-one?
The IUPAC name of 6-(2-chlorobenzoyl)-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-benzoxazol-2-one (CID 10323416) is 6-(2-chlorobenzoyl)-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-(2-chlorobenzoyl)-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 6-(2-chlorobenzoyl)-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-benzoxazol-2-one is O=C(c1ccc2c(c1)oc(=O)n2CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccccc1Cl.
What is the InChIKey of 6-(2-chlorobenzoyl)-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-benzoxazol-2-one?
The InChIKey is HLNMYCFXSGOAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O5/c26-21-4-2-1-3-20(21)24(31)17-5-10-22-23(15-17)35-25(32)29(22)16-27-11-13-28(14-12-27)18-6-8-19(9-7-18)30(33)34/h1-10,15H,11-14,16H2.
What are the key properties of 6-(2-chlorobenzoyl)-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-benzoxazol-2-one?
6-(2-chlorobenzoyl)-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-benzoxazol-2-one has a molecular weight of 492.92 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chlorobenzoyl)-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 10323416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).