tert-butyl 2-[6-(benzhydrylideneamino)-1-methyl-2-oxo-8-phenoxy-3,4-dihydroquinolin-3-yl]acetate

C35H34N2O4 — CID 177165006

IUPACtert-butyl 2-[6-(benzhydrylideneamino)-1-methyl-2-oxo-8-phenoxy-3,4-dihydroquinolin-3-yl]acetate
SMILESCN1C(=O)C(CC(=O)OC(C)(C)C)Cc2cc(N=C(c3ccccc3)c3ccccc3)cc(Oc3ccccc3)c21
InChIInChI=1S/C35H34N2O4/c1-35(2,3)41-31(38)22-27-20-26-21-28(36-32(24-14-8-5-9-15-24)25-16-10-6-11-17-25)23-30(33(26)37(4)34(27)39)40-29-18-12-7-13-19-29/h5-19,21,23,27H,20,22H2,1-4H3
InChIKeyZOYYJHWTOGFAAT-UHFFFAOYSA-N
MW546.67 g/mol
LogP7.51
Rot. Bonds7

About tert-butyl 2-[6-(benzhydrylideneamino)-1-methyl-2-oxo-8-phenoxy-3,4-dihydroquinolin-3-yl]acetate

tert-butyl 2-[6-(benzhydrylideneamino)-1-methyl-2-oxo-8-phenoxy-3,4-dihydroquinolin-3-yl]acetate (PubChem CID 177165006) has the molecular formula C35H34N2O4 and a molecular weight of 546.67 g/mol. Its IUPAC name is tert-butyl 2-[6-(benzhydrylideneamino)-1-methyl-2-oxo-8-phenoxy-3,4-dihydroquinolin-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[6-(benzhydrylideneamino)-1-methyl-2-oxo-8-phenoxy-3,4-dihydroquinolin-3-yl]acetate
PubChem CID177165006
Molecular FormulaC35H34N2O4
Molecular Weight546.67 g/mol
Exact Mass546.25
IUPAC Nametert-butyl 2-[6-(benzhydrylideneamino)-1-methyl-2-oxo-8-phenoxy-3,4-dihydroquinolin-3-yl]acetate
SMILESCN1C(=O)C(CC(=O)OC(C)(C)C)Cc2cc(N=C(c3ccccc3)c3ccccc3)cc(Oc3ccccc3)c21
InChIInChI=1S/C35H34N2O4/c1-35(2,3)41-31(38)22-27-20-26-21-28(36-32(24-14-8-5-9-15-24)25-16-10-6-11-17-25)23-30(33(26)37(4)34(27)39)40-29-18-12-7-13-19-29/h5-19,21,23,27H,20,22H2,1-4H3
InChIKeyZOYYJHWTOGFAAT-UHFFFAOYSA-N
XLogP7.51
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.67
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-(benzhydrylideneamino)-1-methyl-2-oxo-8-phenoxy-3,4-dihydroquinolin-3-yl]acetate?
The IUPAC name of tert-butyl 2-[6-(benzhydrylideneamino)-1-methyl-2-oxo-8-phenoxy-3,4-dihydroquinolin-3-yl]acetate (CID 177165006) is tert-butyl 2-[6-(benzhydrylideneamino)-1-methyl-2-oxo-8-phenoxy-3,4-dihydroquinolin-3-yl]acetate.
What is the SMILES notation for tert-butyl 2-[6-(benzhydrylideneamino)-1-methyl-2-oxo-8-phenoxy-3,4-dihydroquinolin-3-yl]acetate?
The canonical SMILES for tert-butyl 2-[6-(benzhydrylideneamino)-1-methyl-2-oxo-8-phenoxy-3,4-dihydroquinolin-3-yl]acetate is CN1C(=O)C(CC(=O)OC(C)(C)C)Cc2cc(N=C(c3ccccc3)c3ccccc3)cc(Oc3ccccc3)c21.
What is the InChIKey of tert-butyl 2-[6-(benzhydrylideneamino)-1-methyl-2-oxo-8-phenoxy-3,4-dihydroquinolin-3-yl]acetate?
The InChIKey is ZOYYJHWTOGFAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N2O4/c1-35(2,3)41-31(38)22-27-20-26-21-28(36-32(24-14-8-5-9-15-24)25-16-10-6-11-17-25)23-30(33(26)37(4)34(27)39)40-29-18-12-7-13-19-29/h5-19,21,23,27H,20,22H2,1-4H3.
What are the key properties of tert-butyl 2-[6-(benzhydrylideneamino)-1-methyl-2-oxo-8-phenoxy-3,4-dihydroquinolin-3-yl]acetate?
tert-butyl 2-[6-(benzhydrylideneamino)-1-methyl-2-oxo-8-phenoxy-3,4-dihydroquinolin-3-yl]acetate has a molecular weight of 546.67 g/mol, XLogP of 7.51, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[6-(benzhydrylideneamino)-1-methyl-2-oxo-8-phenoxy-3,4-dihydroquinolin-3-yl]acetate is sourced from PubChem (CID 177165006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).