(E)-3-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylphenyl)-N-propan-2-ylprop-2-enamide;ethane;formaldehyde

C36H41N3O3 — CID 142871618

IUPAC(E)-3-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylphenyl)-N-propan-2-ylprop-2-enamide;ethane;formaldehyde
SMILESC=O.C=O.CC.Cc1ccc(/C(=C\c2cccc(-c3cc(C(C)(C)C#N)cc4cccnc34)c2)C(=O)NC(C)C)cc1
InChIInChI=1S/C32H31N3O.C2H6.2CH2O/c1-21(2)35-31(36)29(24-13-11-22(3)12-14-24)17-23-8-6-9-25(16-23)28-19-27(32(4,5)20-33)18-26-10-7-15-34-30(26)28;3*1-2/h6-19,21H,1-5H3,(H,35,36);1-2H3;2*1H2/b29-17+;;;
InChIKeyNFLZATAKGHLHAF-JOURZYLGSA-N
MW563.74 g/mol
LogP7.73
Rot. Bonds6

About (E)-3-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylphenyl)-N-propan-2-ylprop-2-enamide;ethane;formaldehyde

(E)-3-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylphenyl)-N-propan-2-ylprop-2-enamide;ethane;formaldehyde (PubChem CID 142871618) has the molecular formula C36H41N3O3 and a molecular weight of 563.74 g/mol. Its IUPAC name is (E)-3-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylphenyl)-N-propan-2-ylprop-2-enamide;ethane;formaldehyde.

Molecular Properties

Compound Name(E)-3-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylphenyl)-N-propan-2-ylprop-2-enamide;ethane;formaldehyde
PubChem CID142871618
Molecular FormulaC36H41N3O3
Molecular Weight563.74 g/mol
Exact Mass563.31
IUPAC Name(E)-3-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylphenyl)-N-propan-2-ylprop-2-enamide;ethane;formaldehyde
SMILESC=O.C=O.CC.Cc1ccc(/C(=C\c2cccc(-c3cc(C(C)(C)C#N)cc4cccnc34)c2)C(=O)NC(C)C)cc1
InChIInChI=1S/C32H31N3O.C2H6.2CH2O/c1-21(2)35-31(36)29(24-13-11-22(3)12-14-24)17-23-8-6-9-25(16-23)28-19-27(32(4,5)20-33)18-26-10-7-15-34-30(26)28;3*1-2/h6-19,21H,1-5H3,(H,35,36);1-2H3;2*1H2/b29-17+;;;
InChIKeyNFLZATAKGHLHAF-JOURZYLGSA-N
XLogP7.73
TPSA99.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.74
LogP ≤ 57.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylphenyl)-N-propan-2-ylprop-2-enamide;ethane;formaldehyde?
The IUPAC name of (E)-3-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylphenyl)-N-propan-2-ylprop-2-enamide;ethane;formaldehyde (CID 142871618) is (E)-3-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylphenyl)-N-propan-2-ylprop-2-enamide;ethane;formaldehyde.
What is the SMILES notation for (E)-3-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylphenyl)-N-propan-2-ylprop-2-enamide;ethane;formaldehyde?
The canonical SMILES for (E)-3-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylphenyl)-N-propan-2-ylprop-2-enamide;ethane;formaldehyde is C=O.C=O.CC.Cc1ccc(/C(=C\c2cccc(-c3cc(C(C)(C)C#N)cc4cccnc34)c2)C(=O)NC(C)C)cc1.
What is the InChIKey of (E)-3-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylphenyl)-N-propan-2-ylprop-2-enamide;ethane;formaldehyde?
The InChIKey is NFLZATAKGHLHAF-JOURZYLGSA-N. The full InChI is InChI=1S/C32H31N3O.C2H6.2CH2O/c1-21(2)35-31(36)29(24-13-11-22(3)12-14-24)17-23-8-6-9-25(16-23)28-19-27(32(4,5)20-33)18-26-10-7-15-34-30(26)28;3*1-2/h6-19,21H,1-5H3,(H,35,36);1-2H3;2*1H2/b29-17+;;;.
What are the key properties of (E)-3-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylphenyl)-N-propan-2-ylprop-2-enamide;ethane;formaldehyde?
(E)-3-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylphenyl)-N-propan-2-ylprop-2-enamide;ethane;formaldehyde has a molecular weight of 563.74 g/mol, XLogP of 7.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylphenyl)-N-propan-2-ylprop-2-enamide;ethane;formaldehyde is sourced from PubChem (CID 142871618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).