N-[(E,1S)-1-(5-chloro-8-hydroxyquinolin-7-yl)-3-phenylprop-2-enyl]-3-methoxybenzamide

C26H21ClN2O3 — CID 2259219

IUPACN-[(E,1S)-1-(5-chloro-8-hydroxyquinolin-7-yl)-3-phenylprop-2-enyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)N[C@@H](/C=C/c2ccccc2)c2cc(Cl)c3cccnc3c2O)c1
InChIInChI=1S/C26H21ClN2O3/c1-32-19-10-5-9-18(15-19)26(31)29-23(13-12-17-7-3-2-4-8-17)21-16-22(27)20-11-6-14-28-24(20)25(21)30/h2-16,23,30H,1H3,(H,29,31)/b13-12+/t23-/m0/s1
InChIKeyMIDIVLDQHNVZLB-OTOIZHKDSA-N
MW444.92 g/mol
LogP5.79
Rot. Bonds6

About N-[(E,1S)-1-(5-chloro-8-hydroxyquinolin-7-yl)-3-phenylprop-2-enyl]-3-methoxybenzamide

N-[(E,1S)-1-(5-chloro-8-hydroxyquinolin-7-yl)-3-phenylprop-2-enyl]-3-methoxybenzamide (PubChem CID 2259219) has the molecular formula C26H21ClN2O3 and a molecular weight of 444.92 g/mol. Its IUPAC name is N-[(E,1S)-1-(5-chloro-8-hydroxyquinolin-7-yl)-3-phenylprop-2-enyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[(E,1S)-1-(5-chloro-8-hydroxyquinolin-7-yl)-3-phenylprop-2-enyl]-3-methoxybenzamide
PubChem CID2259219
Molecular FormulaC26H21ClN2O3
Molecular Weight444.92 g/mol
Exact Mass444.12
IUPAC NameN-[(E,1S)-1-(5-chloro-8-hydroxyquinolin-7-yl)-3-phenylprop-2-enyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)N[C@@H](/C=C/c2ccccc2)c2cc(Cl)c3cccnc3c2O)c1
InChIInChI=1S/C26H21ClN2O3/c1-32-19-10-5-9-18(15-19)26(31)29-23(13-12-17-7-3-2-4-8-17)21-16-22(27)20-11-6-14-28-24(20)25(21)30/h2-16,23,30H,1H3,(H,29,31)/b13-12+/t23-/m0/s1
InChIKeyMIDIVLDQHNVZLB-OTOIZHKDSA-N
XLogP5.79
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.92
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E,1S)-1-(5-chloro-8-hydroxyquinolin-7-yl)-3-phenylprop-2-enyl]-3-methoxybenzamide?
The IUPAC name of N-[(E,1S)-1-(5-chloro-8-hydroxyquinolin-7-yl)-3-phenylprop-2-enyl]-3-methoxybenzamide (CID 2259219) is N-[(E,1S)-1-(5-chloro-8-hydroxyquinolin-7-yl)-3-phenylprop-2-enyl]-3-methoxybenzamide.
What is the SMILES notation for N-[(E,1S)-1-(5-chloro-8-hydroxyquinolin-7-yl)-3-phenylprop-2-enyl]-3-methoxybenzamide?
The canonical SMILES for N-[(E,1S)-1-(5-chloro-8-hydroxyquinolin-7-yl)-3-phenylprop-2-enyl]-3-methoxybenzamide is COc1cccc(C(=O)N[C@@H](/C=C/c2ccccc2)c2cc(Cl)c3cccnc3c2O)c1.
What is the InChIKey of N-[(E,1S)-1-(5-chloro-8-hydroxyquinolin-7-yl)-3-phenylprop-2-enyl]-3-methoxybenzamide?
The InChIKey is MIDIVLDQHNVZLB-OTOIZHKDSA-N. The full InChI is InChI=1S/C26H21ClN2O3/c1-32-19-10-5-9-18(15-19)26(31)29-23(13-12-17-7-3-2-4-8-17)21-16-22(27)20-11-6-14-28-24(20)25(21)30/h2-16,23,30H,1H3,(H,29,31)/b13-12+/t23-/m0/s1.
What are the key properties of N-[(E,1S)-1-(5-chloro-8-hydroxyquinolin-7-yl)-3-phenylprop-2-enyl]-3-methoxybenzamide?
N-[(E,1S)-1-(5-chloro-8-hydroxyquinolin-7-yl)-3-phenylprop-2-enyl]-3-methoxybenzamide has a molecular weight of 444.92 g/mol, XLogP of 5.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,1S)-1-(5-chloro-8-hydroxyquinolin-7-yl)-3-phenylprop-2-enyl]-3-methoxybenzamide is sourced from PubChem (CID 2259219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).