3-(4-nitrophenyl)-N-[4-[4-[3-(4-nitrophenyl)prop-2-enoylamino]phenoxy]phenyl]prop-2-enamide

C30H22N4O7 — CID 5115471

IUPAC3-(4-nitrophenyl)-N-[4-[4-[3-(4-nitrophenyl)prop-2-enoylamino]phenoxy]phenyl]prop-2-enamide
SMILESO=C(C=Cc1ccc([N+](=O)[O-])cc1)Nc1ccc(Oc2ccc(NC(=O)C=Cc3ccc([N+](=O)[O-])cc3)cc2)cc1
InChIInChI=1S/C30H22N4O7/c35-29(19-5-21-1-11-25(12-2-21)33(37)38)31-23-7-15-27(16-8-23)41-28-17-9-24(10-18-28)32-30(36)20-6-22-3-13-26(14-4-22)34(39)40/h1-20H,(H,31,35)(H,32,36)
InChIKeyUUCVDICBZFVMGK-UHFFFAOYSA-N
MW550.53 g/mol
LogP6.60
Rot. Bonds10

About 3-(4-nitrophenyl)-N-[4-[4-[3-(4-nitrophenyl)prop-2-enoylamino]phenoxy]phenyl]prop-2-enamide

3-(4-nitrophenyl)-N-[4-[4-[3-(4-nitrophenyl)prop-2-enoylamino]phenoxy]phenyl]prop-2-enamide (PubChem CID 5115471) has the molecular formula C30H22N4O7 and a molecular weight of 550.53 g/mol. Its IUPAC name is 3-(4-nitrophenyl)-N-[4-[4-[3-(4-nitrophenyl)prop-2-enoylamino]phenoxy]phenyl]prop-2-enamide.

Molecular Properties

Compound Name3-(4-nitrophenyl)-N-[4-[4-[3-(4-nitrophenyl)prop-2-enoylamino]phenoxy]phenyl]prop-2-enamide
PubChem CID5115471
Molecular FormulaC30H22N4O7
Molecular Weight550.53 g/mol
Exact Mass550.15
IUPAC Name3-(4-nitrophenyl)-N-[4-[4-[3-(4-nitrophenyl)prop-2-enoylamino]phenoxy]phenyl]prop-2-enamide
SMILESO=C(C=Cc1ccc([N+](=O)[O-])cc1)Nc1ccc(Oc2ccc(NC(=O)C=Cc3ccc([N+](=O)[O-])cc3)cc2)cc1
InChIInChI=1S/C30H22N4O7/c35-29(19-5-21-1-11-25(12-2-21)33(37)38)31-23-7-15-27(16-8-23)41-28-17-9-24(10-18-28)32-30(36)20-6-22-3-13-26(14-4-22)34(39)40/h1-20H,(H,31,35)(H,32,36)
InChIKeyUUCVDICBZFVMGK-UHFFFAOYSA-N
XLogP6.60
TPSA153.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.53
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

(E)-N,3-bis(4-nitrophenyl)prop-2-enamide
CID 6147286
3-(4-fluorophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 5235335
(Z)-N-(4-nitrophenyl)-3-phenylprop-2-enamide
CID 92909984
(E)-N-[4-(2-methoxyethoxy)phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17186952
(E)-N-(4-butoxyphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 17186941
N-[6-(4-fluorophenoxy)-3-pyridinyl]-3-(4-nitrophenyl)prop-2-enamide
CID 55713791
(E)-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17186907
3-(3,4-dimethoxyphenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 3475022
(E)-3-(3-nitrophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 5374478
N-[4-(4-nitrophenoxy)phenyl]acetamide
CID 139084350
(E)-N-[4-[(2R)-butan-2-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 40584642
(E)-N-(6-bromo-3-pyridinyl)-3-(4-nitrophenyl)prop-2-enamide
CID 103789272

Frequently Asked Questions

What is the IUPAC name of 3-(4-nitrophenyl)-N-[4-[4-[3-(4-nitrophenyl)prop-2-enoylamino]phenoxy]phenyl]prop-2-enamide?
The IUPAC name of 3-(4-nitrophenyl)-N-[4-[4-[3-(4-nitrophenyl)prop-2-enoylamino]phenoxy]phenyl]prop-2-enamide (CID 5115471) is 3-(4-nitrophenyl)-N-[4-[4-[3-(4-nitrophenyl)prop-2-enoylamino]phenoxy]phenyl]prop-2-enamide.
What is the SMILES notation for 3-(4-nitrophenyl)-N-[4-[4-[3-(4-nitrophenyl)prop-2-enoylamino]phenoxy]phenyl]prop-2-enamide?
The canonical SMILES for 3-(4-nitrophenyl)-N-[4-[4-[3-(4-nitrophenyl)prop-2-enoylamino]phenoxy]phenyl]prop-2-enamide is O=C(C=Cc1ccc([N+](=O)[O-])cc1)Nc1ccc(Oc2ccc(NC(=O)C=Cc3ccc([N+](=O)[O-])cc3)cc2)cc1.
What is the InChIKey of 3-(4-nitrophenyl)-N-[4-[4-[3-(4-nitrophenyl)prop-2-enoylamino]phenoxy]phenyl]prop-2-enamide?
The InChIKey is UUCVDICBZFVMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22N4O7/c35-29(19-5-21-1-11-25(12-2-21)33(37)38)31-23-7-15-27(16-8-23)41-28-17-9-24(10-18-28)32-30(36)20-6-22-3-13-26(14-4-22)34(39)40/h1-20H,(H,31,35)(H,32,36).
What are the key properties of 3-(4-nitrophenyl)-N-[4-[4-[3-(4-nitrophenyl)prop-2-enoylamino]phenoxy]phenyl]prop-2-enamide?
3-(4-nitrophenyl)-N-[4-[4-[3-(4-nitrophenyl)prop-2-enoylamino]phenoxy]phenyl]prop-2-enamide has a molecular weight of 550.53 g/mol, XLogP of 6.60, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenyl)-N-[4-[4-[3-(4-nitrophenyl)prop-2-enoylamino]phenoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 5115471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).