1-N,3-N-bis(3-ethynylphenyl)-5-[(4-nitrobenzoyl)amino]benzene-1,3-dicarboxamide

C31H20N4O5 — CID 2260257

IUPAC1-N,3-N-bis(3-ethynylphenyl)-5-[(4-nitrobenzoyl)amino]benzene-1,3-dicarboxamide
SMILESC#Cc1cccc(NC(=O)c2cc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc(C(=O)Nc3cccc(C#C)c3)c2)c1
InChIInChI=1S/C31H20N4O5/c1-3-20-7-5-9-25(15-20)32-30(37)23-17-24(31(38)33-26-10-6-8-21(4-2)16-26)19-27(18-23)34-29(36)22-11-13-28(14-12-22)35(39)40/h1-2,5-19H,(H,32,37)(H,33,38)(H,34,36)
InChIKeyLFWGOFZVXKAFRS-UHFFFAOYSA-N
MW528.52 g/mol
LogP5.31
Rot. Bonds7

About 1-N,3-N-bis(3-ethynylphenyl)-5-[(4-nitrobenzoyl)amino]benzene-1,3-dicarboxamide

1-N,3-N-bis(3-ethynylphenyl)-5-[(4-nitrobenzoyl)amino]benzene-1,3-dicarboxamide (PubChem CID 2260257) has the molecular formula C31H20N4O5 and a molecular weight of 528.52 g/mol. Its IUPAC name is 1-N,3-N-bis(3-ethynylphenyl)-5-[(4-nitrobenzoyl)amino]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N,3-N-bis(3-ethynylphenyl)-5-[(4-nitrobenzoyl)amino]benzene-1,3-dicarboxamide
PubChem CID2260257
Molecular FormulaC31H20N4O5
Molecular Weight528.52 g/mol
Exact Mass528.14
IUPAC Name1-N,3-N-bis(3-ethynylphenyl)-5-[(4-nitrobenzoyl)amino]benzene-1,3-dicarboxamide
SMILESC#Cc1cccc(NC(=O)c2cc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc(C(=O)Nc3cccc(C#C)c3)c2)c1
InChIInChI=1S/C31H20N4O5/c1-3-20-7-5-9-25(15-20)32-30(37)23-17-24(31(38)33-26-10-6-8-21(4-2)16-26)19-27(18-23)34-29(36)22-11-13-28(14-12-22)35(39)40/h1-2,5-19H,(H,32,37)(H,33,38)(H,34,36)
InChIKeyLFWGOFZVXKAFRS-UHFFFAOYSA-N
XLogP5.31
TPSA130.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.52
LogP ≤ 55.31
H-Bond Donors ≤ 53
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-N,3-N,5-N-tris(3-ethynylphenyl)benzene-1,3,5-tricarboxamide
CID 155264054
3-bromo-N-(3-ethynylphenyl)-5-nitrobenzamide
CID 81499843
1-N,3-N-bis(3-ethynylphenyl)-5-[(3-ethynylphenyl)carbamoylamino]benzene-1,3-dicarboxamide
CID 59499518
4-amino-N-(3-ethynylphenyl)-3-nitrobenzamide
CID 31812447
3-[(4-nitrobenzoyl)amino]-N-(3-nitrophenyl)benzamide
CID 17259456
4-tert-butyl-N-(3-ethynylphenyl)benzamide
CID 60712469
N-(4-fluorophenyl)-3-[(4-nitrobenzoyl)amino]benzamide
CID 26158826
4-ethyl-N-(3-ethynylphenyl)benzamide
CID 18168132
N-[3-[[(4-chlorobenzoyl)amino]carbamoyl]phenyl]-4-nitrobenzamide
CID 126229161
N-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-4-nitrobenzamide
CID 24705666
N-[3-(azepane-1-carbonyl)phenyl]-4-nitrobenzamide
CID 26159233
3-bromo-N-(3-cyanophenyl)-5-nitrobenzamide
CID 81494856

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis(3-ethynylphenyl)-5-[(4-nitrobenzoyl)amino]benzene-1,3-dicarboxamide?
The IUPAC name of 1-N,3-N-bis(3-ethynylphenyl)-5-[(4-nitrobenzoyl)amino]benzene-1,3-dicarboxamide (CID 2260257) is 1-N,3-N-bis(3-ethynylphenyl)-5-[(4-nitrobenzoyl)amino]benzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N,3-N-bis(3-ethynylphenyl)-5-[(4-nitrobenzoyl)amino]benzene-1,3-dicarboxamide?
The canonical SMILES for 1-N,3-N-bis(3-ethynylphenyl)-5-[(4-nitrobenzoyl)amino]benzene-1,3-dicarboxamide is C#Cc1cccc(NC(=O)c2cc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc(C(=O)Nc3cccc(C#C)c3)c2)c1.
What is the InChIKey of 1-N,3-N-bis(3-ethynylphenyl)-5-[(4-nitrobenzoyl)amino]benzene-1,3-dicarboxamide?
The InChIKey is LFWGOFZVXKAFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20N4O5/c1-3-20-7-5-9-25(15-20)32-30(37)23-17-24(31(38)33-26-10-6-8-21(4-2)16-26)19-27(18-23)34-29(36)22-11-13-28(14-12-22)35(39)40/h1-2,5-19H,(H,32,37)(H,33,38)(H,34,36).
What are the key properties of 1-N,3-N-bis(3-ethynylphenyl)-5-[(4-nitrobenzoyl)amino]benzene-1,3-dicarboxamide?
1-N,3-N-bis(3-ethynylphenyl)-5-[(4-nitrobenzoyl)amino]benzene-1,3-dicarboxamide has a molecular weight of 528.52 g/mol, XLogP of 5.31, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis(3-ethynylphenyl)-5-[(4-nitrobenzoyl)amino]benzene-1,3-dicarboxamide is sourced from PubChem (CID 2260257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).