3-(4-nitrophenyl)-N-[3-[3-(4-nitrophenyl)prop-2-enoylamino]naphthalen-2-yl]prop-2-enamide

C28H20N4O6 — CID 3974611

IUPAC3-(4-nitrophenyl)-N-[3-[3-(4-nitrophenyl)prop-2-enoylamino]naphthalen-2-yl]prop-2-enamide
SMILESO=C(C=Cc1ccc([N+](=O)[O-])cc1)Nc1cc2ccccc2cc1NC(=O)C=Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C28H20N4O6/c33-27(15-9-19-5-11-23(12-6-19)31(35)36)29-25-17-21-3-1-2-4-22(21)18-26(25)30-28(34)16-10-20-7-13-24(14-8-20)32(37)38/h1-18H,(H,29,33)(H,30,34)
InChIKeyWGWMQBRUKGLIGW-UHFFFAOYSA-N
MW508.49 g/mol
LogP5.96
Rot. Bonds8

About 3-(4-nitrophenyl)-N-[3-[3-(4-nitrophenyl)prop-2-enoylamino]naphthalen-2-yl]prop-2-enamide

3-(4-nitrophenyl)-N-[3-[3-(4-nitrophenyl)prop-2-enoylamino]naphthalen-2-yl]prop-2-enamide (PubChem CID 3974611) has the molecular formula C28H20N4O6 and a molecular weight of 508.49 g/mol. Its IUPAC name is 3-(4-nitrophenyl)-N-[3-[3-(4-nitrophenyl)prop-2-enoylamino]naphthalen-2-yl]prop-2-enamide.

Molecular Properties

Compound Name3-(4-nitrophenyl)-N-[3-[3-(4-nitrophenyl)prop-2-enoylamino]naphthalen-2-yl]prop-2-enamide
PubChem CID3974611
Molecular FormulaC28H20N4O6
Molecular Weight508.49 g/mol
Exact Mass508.14
IUPAC Name3-(4-nitrophenyl)-N-[3-[3-(4-nitrophenyl)prop-2-enoylamino]naphthalen-2-yl]prop-2-enamide
SMILESO=C(C=Cc1ccc([N+](=O)[O-])cc1)Nc1cc2ccccc2cc1NC(=O)C=Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C28H20N4O6/c33-27(15-9-19-5-11-23(12-6-19)31(35)36)29-25-17-21-3-1-2-4-22(21)18-26(25)30-28(34)16-10-20-7-13-24(14-8-20)32(37)38/h1-18H,(H,29,33)(H,30,34)
InChIKeyWGWMQBRUKGLIGW-UHFFFAOYSA-N
XLogP5.96
TPSA144.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.49
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-iodophenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 4591037
N-(2-methyl-5-nitrophenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 5053841
(E)-N,3-bis(4-nitrophenyl)prop-2-enamide
CID 6147286
(Z)-N-(4-nitrophenyl)-3-phenylprop-2-enamide
CID 92909984
(E)-3-(4-nitrophenyl)-N-quinolin-3-ylprop-2-enamide
CID 5372765
(E)-N-(4-chloro-2-nitrophenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 84550557
4-hydroxy-3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 108730194
(E)-N-(2-fluoro-4-iodophenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 84550562
(E)-N-(8-nitro-2-oxochromen-3-yl)-3-phenylprop-2-enamide
CID 6014120
N-(2-benzoyl-4-chlorophenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 4652681
4-[2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]phenoxy]benzoic acid
CID 174548810
3-(4-nitrophenyl)-N-[4-[4-[3-(4-nitrophenyl)prop-2-enoylamino]phenoxy]phenyl]prop-2-enamide
CID 5115471

Frequently Asked Questions

What is the IUPAC name of 3-(4-nitrophenyl)-N-[3-[3-(4-nitrophenyl)prop-2-enoylamino]naphthalen-2-yl]prop-2-enamide?
The IUPAC name of 3-(4-nitrophenyl)-N-[3-[3-(4-nitrophenyl)prop-2-enoylamino]naphthalen-2-yl]prop-2-enamide (CID 3974611) is 3-(4-nitrophenyl)-N-[3-[3-(4-nitrophenyl)prop-2-enoylamino]naphthalen-2-yl]prop-2-enamide.
What is the SMILES notation for 3-(4-nitrophenyl)-N-[3-[3-(4-nitrophenyl)prop-2-enoylamino]naphthalen-2-yl]prop-2-enamide?
The canonical SMILES for 3-(4-nitrophenyl)-N-[3-[3-(4-nitrophenyl)prop-2-enoylamino]naphthalen-2-yl]prop-2-enamide is O=C(C=Cc1ccc([N+](=O)[O-])cc1)Nc1cc2ccccc2cc1NC(=O)C=Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-(4-nitrophenyl)-N-[3-[3-(4-nitrophenyl)prop-2-enoylamino]naphthalen-2-yl]prop-2-enamide?
The InChIKey is WGWMQBRUKGLIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N4O6/c33-27(15-9-19-5-11-23(12-6-19)31(35)36)29-25-17-21-3-1-2-4-22(21)18-26(25)30-28(34)16-10-20-7-13-24(14-8-20)32(37)38/h1-18H,(H,29,33)(H,30,34).
What are the key properties of 3-(4-nitrophenyl)-N-[3-[3-(4-nitrophenyl)prop-2-enoylamino]naphthalen-2-yl]prop-2-enamide?
3-(4-nitrophenyl)-N-[3-[3-(4-nitrophenyl)prop-2-enoylamino]naphthalen-2-yl]prop-2-enamide has a molecular weight of 508.49 g/mol, XLogP of 5.96, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenyl)-N-[3-[3-(4-nitrophenyl)prop-2-enoylamino]naphthalen-2-yl]prop-2-enamide is sourced from PubChem (CID 3974611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).