3-(2-nitrophenyl)-3-[1-(2-nitrophenyl)-3-oxo-3-(4-phenylpiperazin-1-yl)propoxy]-1-(4-phenylpiperazin-1-yl)propan-1-one

C38H40N6O7 — CID 142761933

IUPAC3-(2-nitrophenyl)-3-[1-(2-nitrophenyl)-3-oxo-3-(4-phenylpiperazin-1-yl)propoxy]-1-(4-phenylpiperazin-1-yl)propan-1-one
SMILESO=C(CC(OC(CC(=O)N1CCN(c2ccccc2)CC1)c1ccccc1[N+](=O)[O-])c1ccccc1[N+](=O)[O-])N1CCN(c2ccccc2)CC1
InChIInChI=1S/C38H40N6O7/c45-37(41-23-19-39(20-24-41)29-11-3-1-4-12-29)27-35(31-15-7-9-17-33(31)43(47)48)51-36(32-16-8-10-18-34(32)44(49)50)28-38(46)42-25-21-40(22-26-42)30-13-5-2-6-14-30/h1-18,35-36H,19-28H2
InChIKeyVFSCDDYDURBFLS-UHFFFAOYSA-N
MW692.77 g/mol
LogP5.78
Rot. Bonds12

About 3-(2-nitrophenyl)-3-[1-(2-nitrophenyl)-3-oxo-3-(4-phenylpiperazin-1-yl)propoxy]-1-(4-phenylpiperazin-1-yl)propan-1-one

3-(2-nitrophenyl)-3-[1-(2-nitrophenyl)-3-oxo-3-(4-phenylpiperazin-1-yl)propoxy]-1-(4-phenylpiperazin-1-yl)propan-1-one (PubChem CID 142761933) has the molecular formula C38H40N6O7 and a molecular weight of 692.77 g/mol. Its IUPAC name is 3-(2-nitrophenyl)-3-[1-(2-nitrophenyl)-3-oxo-3-(4-phenylpiperazin-1-yl)propoxy]-1-(4-phenylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(2-nitrophenyl)-3-[1-(2-nitrophenyl)-3-oxo-3-(4-phenylpiperazin-1-yl)propoxy]-1-(4-phenylpiperazin-1-yl)propan-1-one
PubChem CID142761933
Molecular FormulaC38H40N6O7
Molecular Weight692.77 g/mol
Exact Mass692.30
IUPAC Name3-(2-nitrophenyl)-3-[1-(2-nitrophenyl)-3-oxo-3-(4-phenylpiperazin-1-yl)propoxy]-1-(4-phenylpiperazin-1-yl)propan-1-one
SMILESO=C(CC(OC(CC(=O)N1CCN(c2ccccc2)CC1)c1ccccc1[N+](=O)[O-])c1ccccc1[N+](=O)[O-])N1CCN(c2ccccc2)CC1
InChIInChI=1S/C38H40N6O7/c45-37(41-23-19-39(20-24-41)29-11-3-1-4-12-29)27-35(31-15-7-9-17-33(31)43(47)48)51-36(32-16-8-10-18-34(32)44(49)50)28-38(46)42-25-21-40(22-26-42)30-13-5-2-6-14-30/h1-18,35-36H,19-28H2
InChIKeyVFSCDDYDURBFLS-UHFFFAOYSA-N
XLogP5.78
TPSA142.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.77
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

2-[(3-nitro-2-pyridinyl)amino]-1-(4-phenylpiperazin-1-yl)ethanone
CID 133277273
2-[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl]propanedioic acid
CID 68508509
1-[4-(3,5-dichlorophenyl)piperazin-1-yl]-3-[3-[4-(3,5-dichlorophenyl)piperazin-1-yl]-3-oxo-1-phenylpropoxy]-3-phenylpropan-1-one
CID 142761962
1-[4-(4-nitrophenyl)piperazin-1-yl]-2-(2-nitrophenyl)sulfanylethanone
CID 9161002
[3-[4-(4-methoxyphenyl)piperazin-1-yl]-1-(2-nitrophenyl)propyl] carbamate
CID 67281965
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone
CID 2971175
(3S)-3-methyl-5-oxo-5-(4-phenylpiperazin-1-yl)pentanoate
CID 7317251
[(1R)-3-[4-(4-aminophenyl)piperazin-1-yl]-3-oxo-1-phenylpropyl] carbamate
CID 58387062
3-methyl-1-(4-phenyl-1,4-diazepan-1-yl)butan-1-one
CID 110873770
N-(2-nitrophenyl)-4-phenylpiperazine-1-carbothioamide
CID 23908897
[1-[3,5-bis(trifluoromethyl)phenyl]-3-oxo-3-(4-phenylpiperazin-1-yl)propyl] carboniodidate
CID 162555417
1,6-bis(4-phenylpiperazin-1-yl)hexane-1,6-dione
CID 2933488

Frequently Asked Questions

What is the IUPAC name of 3-(2-nitrophenyl)-3-[1-(2-nitrophenyl)-3-oxo-3-(4-phenylpiperazin-1-yl)propoxy]-1-(4-phenylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-(2-nitrophenyl)-3-[1-(2-nitrophenyl)-3-oxo-3-(4-phenylpiperazin-1-yl)propoxy]-1-(4-phenylpiperazin-1-yl)propan-1-one (CID 142761933) is 3-(2-nitrophenyl)-3-[1-(2-nitrophenyl)-3-oxo-3-(4-phenylpiperazin-1-yl)propoxy]-1-(4-phenylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-(2-nitrophenyl)-3-[1-(2-nitrophenyl)-3-oxo-3-(4-phenylpiperazin-1-yl)propoxy]-1-(4-phenylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-(2-nitrophenyl)-3-[1-(2-nitrophenyl)-3-oxo-3-(4-phenylpiperazin-1-yl)propoxy]-1-(4-phenylpiperazin-1-yl)propan-1-one is O=C(CC(OC(CC(=O)N1CCN(c2ccccc2)CC1)c1ccccc1[N+](=O)[O-])c1ccccc1[N+](=O)[O-])N1CCN(c2ccccc2)CC1.
What is the InChIKey of 3-(2-nitrophenyl)-3-[1-(2-nitrophenyl)-3-oxo-3-(4-phenylpiperazin-1-yl)propoxy]-1-(4-phenylpiperazin-1-yl)propan-1-one?
The InChIKey is VFSCDDYDURBFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N6O7/c45-37(41-23-19-39(20-24-41)29-11-3-1-4-12-29)27-35(31-15-7-9-17-33(31)43(47)48)51-36(32-16-8-10-18-34(32)44(49)50)28-38(46)42-25-21-40(22-26-42)30-13-5-2-6-14-30/h1-18,35-36H,19-28H2.
What are the key properties of 3-(2-nitrophenyl)-3-[1-(2-nitrophenyl)-3-oxo-3-(4-phenylpiperazin-1-yl)propoxy]-1-(4-phenylpiperazin-1-yl)propan-1-one?
3-(2-nitrophenyl)-3-[1-(2-nitrophenyl)-3-oxo-3-(4-phenylpiperazin-1-yl)propoxy]-1-(4-phenylpiperazin-1-yl)propan-1-one has a molecular weight of 692.77 g/mol, XLogP of 5.78, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-nitrophenyl)-3-[1-(2-nitrophenyl)-3-oxo-3-(4-phenylpiperazin-1-yl)propoxy]-1-(4-phenylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 142761933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).