[4-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone

C25H23N3O5 — CID 36724783

IUPAC[4-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone
SMILESCOc1cccc(C(=O)N2CCN(c3ccc(C(=O)c4ccccc4)cc3[N+](=O)[O-])CC2)c1
InChIInChI=1S/C25H23N3O5/c1-33-21-9-5-8-20(16-21)25(30)27-14-12-26(13-15-27)22-11-10-19(17-23(22)28(31)32)24(29)18-6-3-2-4-7-18/h2-11,16-17H,12-15H2,1H3
InChIKeyIRLGTYDCNKCQGA-UHFFFAOYSA-N
MW445.48 g/mol
LogP3.80
Rot. Bonds6

About [4-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone

[4-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone (PubChem CID 36724783) has the molecular formula C25H23N3O5 and a molecular weight of 445.48 g/mol. Its IUPAC name is [4-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone
PubChem CID36724783
Molecular FormulaC25H23N3O5
Molecular Weight445.48 g/mol
Exact Mass445.16
IUPAC Name[4-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone
SMILESCOc1cccc(C(=O)N2CCN(c3ccc(C(=O)c4ccccc4)cc3[N+](=O)[O-])CC2)c1
InChIInChI=1S/C25H23N3O5/c1-33-21-9-5-8-20(16-21)25(30)27-14-12-26(13-15-27)22-11-10-19(17-23(22)28(31)32)24(29)18-6-3-2-4-7-18/h2-11,16-17H,12-15H2,1H3
InChIKeyIRLGTYDCNKCQGA-UHFFFAOYSA-N
XLogP3.80
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-(naphthalene-2-carbonyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 24680542
[4-[4-(4-methylbenzoyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 60505996
(3-methoxyphenyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 3434822
2-[4-(3-methoxybenzoyl)piperazin-1-yl]-5-nitrobenzonitrile
CID 36724756
1-[4-(4-benzoyl-2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 133285421
[4-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 36726079
[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]-(4-phenylmethoxyphenyl)methanone
CID 2969584
(4-fluorophenyl)-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]methanone
CID 2960844
methyl 4-[4-(4-methoxybenzoyl)piperazin-1-yl]-3-nitrobenzoate
CID 3774802
[4-(2-methoxyphenyl)piperazin-1-yl]-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methanone
CID 110839312
(4-tert-butylphenyl)-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]methanone
CID 2952451
(4-methoxy-3-nitrophenyl)-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 27825582

Frequently Asked Questions

What is the IUPAC name of [4-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone?
The IUPAC name of [4-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone (CID 36724783) is [4-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone.
What is the SMILES notation for [4-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone?
The canonical SMILES for [4-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone is COc1cccc(C(=O)N2CCN(c3ccc(C(=O)c4ccccc4)cc3[N+](=O)[O-])CC2)c1.
What is the InChIKey of [4-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone?
The InChIKey is IRLGTYDCNKCQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O5/c1-33-21-9-5-8-20(16-21)25(30)27-14-12-26(13-15-27)22-11-10-19(17-23(22)28(31)32)24(29)18-6-3-2-4-7-18/h2-11,16-17H,12-15H2,1H3.
What are the key properties of [4-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone?
[4-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone has a molecular weight of 445.48 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone is sourced from PubChem (CID 36724783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).