2,4-bis(4-nitrophenyl)-1-N,3-N-diphenylcyclobutane-1,3-dicarboxamide

C30H24N4O6 — CID 122396351

IUPAC2,4-bis(4-nitrophenyl)-1-N,3-N-diphenylcyclobutane-1,3-dicarboxamide
SMILESO=C(Nc1ccccc1)C1C(c2ccc([N+](=O)[O-])cc2)C(C(=O)Nc2ccccc2)C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C30H24N4O6/c35-29(31-21-7-3-1-4-8-21)27-25(19-11-15-23(16-12-19)33(37)38)28(30(36)32-22-9-5-2-6-10-22)26(27)20-13-17-24(18-14-20)34(39)40/h1-18,25-28H,(H,31,35)(H,32,36)
InChIKeyPJPMBHIPRIUBBU-UHFFFAOYSA-N
MW536.54 g/mol
LogP5.89
Rot. Bonds8

About 2,4-bis(4-nitrophenyl)-1-N,3-N-diphenylcyclobutane-1,3-dicarboxamide

2,4-bis(4-nitrophenyl)-1-N,3-N-diphenylcyclobutane-1,3-dicarboxamide (PubChem CID 122396351) has the molecular formula C30H24N4O6 and a molecular weight of 536.54 g/mol. Its IUPAC name is 2,4-bis(4-nitrophenyl)-1-N,3-N-diphenylcyclobutane-1,3-dicarboxamide.

Molecular Properties

Compound Name2,4-bis(4-nitrophenyl)-1-N,3-N-diphenylcyclobutane-1,3-dicarboxamide
PubChem CID122396351
Molecular FormulaC30H24N4O6
Molecular Weight536.54 g/mol
Exact Mass536.17
IUPAC Name2,4-bis(4-nitrophenyl)-1-N,3-N-diphenylcyclobutane-1,3-dicarboxamide
SMILESO=C(Nc1ccccc1)C1C(c2ccc([N+](=O)[O-])cc2)C(C(=O)Nc2ccccc2)C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C30H24N4O6/c35-29(31-21-7-3-1-4-8-21)27-25(19-11-15-23(16-12-19)33(37)38)28(30(36)32-22-9-5-2-6-10-22)26(27)20-13-17-24(18-14-20)34(39)40/h1-18,25-28H,(H,31,35)(H,32,36)
InChIKeyPJPMBHIPRIUBBU-UHFFFAOYSA-N
XLogP5.89
TPSA144.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.54
LogP ≤ 55.89
H-Bond Donors ≤ 52
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-methyl-6-(4-nitrophenyl)-N-phenylcyclohex-3-ene-1-carboxamide
CID 3514195
2,2-dichloro-N-(4-nitrophenyl)-3-phenylcyclopropane-1-carboxamide
CID 2885035
(1R,2S,3R,4S)-3-[(4-nitrophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11880212
(1R,2R,3R,4R)-3-[(4-nitrophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124717587
2-anilino-N-(4-nitrophenyl)-2-sulfanylideneacetamide
CID 17385609
N,N'-bis(4-nitrophenyl)-2-phenylpropanediamide
CID 3396330
3-[(4-nitrophenyl)carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 13140869
(3R)-N-(4-nitrophenyl)-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 7325425
1-[(4-nitrophenyl)methyl]-N-phenylpiperidine-4-carboxamide
CID 9134208
(15S,16S)-16-[(3-nitrophenyl)carbamoyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid
CID 6990180
2-[(4-nitrophenyl)methylamino]-N-phenylacetamide
CID 60875406
1-(4-nitrophenyl)-3-[4-(2-oxo-2-phenylacetyl)phenyl]urea
CID 3126804

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(4-nitrophenyl)-1-N,3-N-diphenylcyclobutane-1,3-dicarboxamide?
The IUPAC name of 2,4-bis(4-nitrophenyl)-1-N,3-N-diphenylcyclobutane-1,3-dicarboxamide (CID 122396351) is 2,4-bis(4-nitrophenyl)-1-N,3-N-diphenylcyclobutane-1,3-dicarboxamide.
What is the SMILES notation for 2,4-bis(4-nitrophenyl)-1-N,3-N-diphenylcyclobutane-1,3-dicarboxamide?
The canonical SMILES for 2,4-bis(4-nitrophenyl)-1-N,3-N-diphenylcyclobutane-1,3-dicarboxamide is O=C(Nc1ccccc1)C1C(c2ccc([N+](=O)[O-])cc2)C(C(=O)Nc2ccccc2)C1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2,4-bis(4-nitrophenyl)-1-N,3-N-diphenylcyclobutane-1,3-dicarboxamide?
The InChIKey is PJPMBHIPRIUBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N4O6/c35-29(31-21-7-3-1-4-8-21)27-25(19-11-15-23(16-12-19)33(37)38)28(30(36)32-22-9-5-2-6-10-22)26(27)20-13-17-24(18-14-20)34(39)40/h1-18,25-28H,(H,31,35)(H,32,36).
What are the key properties of 2,4-bis(4-nitrophenyl)-1-N,3-N-diphenylcyclobutane-1,3-dicarboxamide?
2,4-bis(4-nitrophenyl)-1-N,3-N-diphenylcyclobutane-1,3-dicarboxamide has a molecular weight of 536.54 g/mol, XLogP of 5.89, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(4-nitrophenyl)-1-N,3-N-diphenylcyclobutane-1,3-dicarboxamide is sourced from PubChem (CID 122396351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).