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

C28H23N3O4 — CID 36726079

IUPAC[4-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(N2CCN(C(=O)c3cccc4ccccc34)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C28H23N3O4/c32-27(21-8-2-1-3-9-21)22-13-14-25(26(19-22)31(34)35)29-15-17-30(18-16-29)28(33)24-12-6-10-20-7-4-5-11-23(20)24/h1-14,19H,15-18H2
InChIKeyHRBPPUUCXRQYLS-UHFFFAOYSA-N
MW465.51 g/mol
LogP4.94
Rot. Bonds5

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

[4-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone (PubChem CID 36726079) has the molecular formula C28H23N3O4 and a molecular weight of 465.51 g/mol. Its IUPAC name is [4-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone
PubChem CID36726079
Molecular FormulaC28H23N3O4
Molecular Weight465.51 g/mol
Exact Mass465.17
IUPAC Name[4-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(N2CCN(C(=O)c3cccc4ccccc34)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C28H23N3O4/c32-27(21-8-2-1-3-9-21)22-13-14-25(26(19-22)31(34)35)29-15-17-30(18-16-29)28(33)24-12-6-10-20-7-4-5-11-23(20)24/h1-14,19H,15-18H2
InChIKeyHRBPPUUCXRQYLS-UHFFFAOYSA-N
XLogP4.94
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-1-carbonyl)piperazin-1-yl]-3-nitrobenzamide
CID 25337134
[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
1-[4-(4-benzoyl-2-nitrophenyl)piperazin-1-yl]propan-1-one
CID 133285421
[4-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 36724783
naphthalen-1-yl-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]methanone
CID 5174506
[4-(4-but-3-ynylpiperazin-1-yl)-3-nitrophenyl]-phenylmethanone
CID 60598827
[4-(4-methylpiperazin-4-ium-1-yl)-3-nitrophenyl]-phenylmethanone
CID 7123985
[4-(naphthalene-1-carbonyl)piperazin-1-yl]-phenylmethanone
CID 1074720
1-[4-[4-(3-hydroxybenzoyl)piperazin-1-yl]-3-nitrophenyl]ethanone
CID 52855654
methyl 5-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-2-nitrobenzoate
CID 36726166
[4-[(3S)-3-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]-phenylmethanone
CID 9311225

Frequently Asked Questions

What is the IUPAC name of [4-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone?
The IUPAC name of [4-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone (CID 36726079) is [4-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone.
What is the SMILES notation for [4-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone?
The canonical SMILES for [4-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone is O=C(c1ccccc1)c1ccc(N2CCN(C(=O)c3cccc4ccccc34)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of [4-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone?
The InChIKey is HRBPPUUCXRQYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O4/c32-27(21-8-2-1-3-9-21)22-13-14-25(26(19-22)31(34)35)29-15-17-30(18-16-29)28(33)24-12-6-10-20-7-4-5-11-23(20)24/h1-14,19H,15-18H2.
What are the key properties of [4-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone?
[4-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone has a molecular weight of 465.51 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-3-nitrophenyl]-phenylmethanone is sourced from PubChem (CID 36726079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).