(E)-N-(1-benzoyl-3,4-dihydro-2H-quinolin-6-yl)-3-(4-nitrophenyl)prop-2-enamide

C25H21N3O4 — CID 1417660

IUPAC(E)-N-(1-benzoyl-3,4-dihydro-2H-quinolin-6-yl)-3-(4-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1ccc2c(c1)CCCN2C(=O)c1ccccc1
InChIInChI=1S/C25H21N3O4/c29-24(15-10-18-8-12-22(13-9-18)28(31)32)26-21-11-14-23-20(17-21)7-4-16-27(23)25(30)19-5-2-1-3-6-19/h1-3,5-6,8-15,17H,4,7,16H2,(H,26,29)/b15-10+
InChIKeyUZPYUKFZWIIQKV-XNTDXEJSSA-N
MW427.46 g/mol
LogP4.84
Rot. Bonds5

About (E)-N-(1-benzoyl-3,4-dihydro-2H-quinolin-6-yl)-3-(4-nitrophenyl)prop-2-enamide

(E)-N-(1-benzoyl-3,4-dihydro-2H-quinolin-6-yl)-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 1417660) has the molecular formula C25H21N3O4 and a molecular weight of 427.46 g/mol. Its IUPAC name is (E)-N-(1-benzoyl-3,4-dihydro-2H-quinolin-6-yl)-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1-benzoyl-3,4-dihydro-2H-quinolin-6-yl)-3-(4-nitrophenyl)prop-2-enamide
PubChem CID1417660
Molecular FormulaC25H21N3O4
Molecular Weight427.46 g/mol
Exact Mass427.15
IUPAC Name(E)-N-(1-benzoyl-3,4-dihydro-2H-quinolin-6-yl)-3-(4-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1ccc2c(c1)CCCN2C(=O)c1ccccc1
InChIInChI=1S/C25H21N3O4/c29-24(15-10-18-8-12-22(13-9-18)28(31)32)26-21-11-14-23-20(17-21)7-4-16-27(23)25(30)19-5-2-1-3-6-19/h1-3,5-6,8-15,17H,4,7,16H2,(H,26,29)/b15-10+
InChIKeyUZPYUKFZWIIQKV-XNTDXEJSSA-N
XLogP4.84
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of (E)-N-(1-benzoyl-3,4-dihydro-2H-quinolin-6-yl)-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-(1-benzoyl-3,4-dihydro-2H-quinolin-6-yl)-3-(4-nitrophenyl)prop-2-enamide (CID 1417660) is (E)-N-(1-benzoyl-3,4-dihydro-2H-quinolin-6-yl)-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(1-benzoyl-3,4-dihydro-2H-quinolin-6-yl)-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(1-benzoyl-3,4-dihydro-2H-quinolin-6-yl)-3-(4-nitrophenyl)prop-2-enamide is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1ccc2c(c1)CCCN2C(=O)c1ccccc1.
What is the InChIKey of (E)-N-(1-benzoyl-3,4-dihydro-2H-quinolin-6-yl)-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is UZPYUKFZWIIQKV-XNTDXEJSSA-N. The full InChI is InChI=1S/C25H21N3O4/c29-24(15-10-18-8-12-22(13-9-18)28(31)32)26-21-11-14-23-20(17-21)7-4-16-27(23)25(30)19-5-2-1-3-6-19/h1-3,5-6,8-15,17H,4,7,16H2,(H,26,29)/b15-10+.
What are the key properties of (E)-N-(1-benzoyl-3,4-dihydro-2H-quinolin-6-yl)-3-(4-nitrophenyl)prop-2-enamide?
(E)-N-(1-benzoyl-3,4-dihydro-2H-quinolin-6-yl)-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 427.46 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1-benzoyl-3,4-dihydro-2H-quinolin-6-yl)-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 1417660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).