N-(4-anilinophenyl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide

C28H22N4O4 — CID 17176013

IUPACN-(4-anilinophenyl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccccc1C(=O)Nc1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C28H22N4O4/c33-27(18-13-20-7-6-10-24(19-20)32(35)36)31-26-12-5-4-11-25(26)28(34)30-23-16-14-22(15-17-23)29-21-8-2-1-3-9-21/h1-19,29H,(H,30,34)(H,31,33)/b18-13+
InChIKeyPIIXXFFGVZJQSI-QGOAFFKASA-N
MW478.51 g/mol
LogP6.24
Rot. Bonds8

About N-(4-anilinophenyl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide

N-(4-anilinophenyl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide (PubChem CID 17176013) has the molecular formula C28H22N4O4 and a molecular weight of 478.51 g/mol. Its IUPAC name is N-(4-anilinophenyl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide.

Molecular Properties

Compound NameN-(4-anilinophenyl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide
PubChem CID17176013
Molecular FormulaC28H22N4O4
Molecular Weight478.51 g/mol
Exact Mass478.16
IUPAC NameN-(4-anilinophenyl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccccc1C(=O)Nc1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C28H22N4O4/c33-27(18-13-20-7-6-10-24(19-20)32(35)36)31-26-12-5-4-11-25(26)28(34)30-23-16-14-22(15-17-23)29-21-8-2-1-3-9-21/h1-19,29H,(H,30,34)(H,31,33)/b18-13+
InChIKeyPIIXXFFGVZJQSI-QGOAFFKASA-N
XLogP6.24
TPSA113.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.51
LogP ≤ 56.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(4-anilinophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 6266202
N-(4-methoxyphenyl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide
CID 6020571
2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-N-pyridin-3-ylbenzamide
CID 30336273
(E)-3-(3-nitrophenyl)-N-[4-(phenylcarbamoylamino)phenyl]prop-2-enamide
CID 18284824
(E)-3-(3-nitrophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 5374478
N-butyl-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide
CID 17256737
(Z)-N-(4-fluorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 2165621
N'-[(Z)-(3-nitrophenyl)methylideneamino]-N-[2-(phenylcarbamoyl)phenyl]oxamide
CID 6010711
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide
CID 21369289
3-(3-nitrophenyl)-N-(4-phenyldiazenylphenyl)prop-2-enamide
CID 5200736
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide
CID 17311817
N-(4-chlorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 692314

Frequently Asked Questions

What is the IUPAC name of N-(4-anilinophenyl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide?
The IUPAC name of N-(4-anilinophenyl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide (CID 17176013) is N-(4-anilinophenyl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide.
What is the SMILES notation for N-(4-anilinophenyl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide?
The canonical SMILES for N-(4-anilinophenyl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide is O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccccc1C(=O)Nc1ccc(Nc2ccccc2)cc1.
What is the InChIKey of N-(4-anilinophenyl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide?
The InChIKey is PIIXXFFGVZJQSI-QGOAFFKASA-N. The full InChI is InChI=1S/C28H22N4O4/c33-27(18-13-20-7-6-10-24(19-20)32(35)36)31-26-12-5-4-11-25(26)28(34)30-23-16-14-22(15-17-23)29-21-8-2-1-3-9-21/h1-19,29H,(H,30,34)(H,31,33)/b18-13+.
What are the key properties of N-(4-anilinophenyl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide?
N-(4-anilinophenyl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide has a molecular weight of 478.51 g/mol, XLogP of 6.24, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-anilinophenyl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide is sourced from PubChem (CID 17176013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).