diphenylmethanimine;ethyl 7-(benzhydrylideneamino)quinoline-3-carboxylate;ethyl 7-chloroquinoline-3-carboxylate

C50H41ClN4O4 — CID 157221146

IUPACdiphenylmethanimine;ethyl 7-(benzhydrylideneamino)quinoline-3-carboxylate;ethyl 7-chloroquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2cc(Cl)ccc2c1.CCOC(=O)c1cnc2cc(N=C(c3ccccc3)c3ccccc3)ccc2c1.[H]N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H20N2O2.C13H11N.C12H10ClNO2/c1-2-29-25(28)21-15-20-13-14-22(16-23(20)26-17-21)27-24(18-9-5-3-6-10-18)19-11-7-4-8-12-19;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-2-16-12(15)9-5-8-3-4-10(13)6-11(8)14-7-9/h3-17H,2H2,1H3;1-10,14H;3-7H,2H2,1H3
InChIKeyASZTYOYYPPWYJC-UHFFFAOYSA-N
MW797.36 g/mol
LogP11.75
Rot. Bonds9

About diphenylmethanimine;ethyl 7-(benzhydrylideneamino)quinoline-3-carboxylate;ethyl 7-chloroquinoline-3-carboxylate

diphenylmethanimine;ethyl 7-(benzhydrylideneamino)quinoline-3-carboxylate;ethyl 7-chloroquinoline-3-carboxylate (PubChem CID 157221146) has the molecular formula C50H41ClN4O4 and a molecular weight of 797.36 g/mol. Its IUPAC name is diphenylmethanimine;ethyl 7-(benzhydrylideneamino)quinoline-3-carboxylate;ethyl 7-chloroquinoline-3-carboxylate.

Molecular Properties

Compound Namediphenylmethanimine;ethyl 7-(benzhydrylideneamino)quinoline-3-carboxylate;ethyl 7-chloroquinoline-3-carboxylate
PubChem CID157221146
Molecular FormulaC50H41ClN4O4
Molecular Weight797.36 g/mol
Exact Mass796.28
IUPAC Namediphenylmethanimine;ethyl 7-(benzhydrylideneamino)quinoline-3-carboxylate;ethyl 7-chloroquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2cc(Cl)ccc2c1.CCOC(=O)c1cnc2cc(N=C(c3ccccc3)c3ccccc3)ccc2c1.[H]N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H20N2O2.C13H11N.C12H10ClNO2/c1-2-29-25(28)21-15-20-13-14-22(16-23(20)26-17-21)27-24(18-9-5-3-6-10-18)19-11-7-4-8-12-19;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-2-16-12(15)9-5-8-3-4-10(13)6-11(8)14-7-9/h3-17H,2H2,1H3;1-10,14H;3-7H,2H2,1H3
InChIKeyASZTYOYYPPWYJC-UHFFFAOYSA-N
XLogP11.75
TPSA114.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.36
LogP ≤ 511.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 6-chloro-4-[3-(dimethylamino)propylamino]quinoline-3-carboxylate
CID 1643514
[3-[(7-Chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl 6-(3-methyl-1,4-dioxonaphthalen-2-yl)hexanoate
CID 10327323
Ethyl 4-(2-methylanilino)quinoline-3-carboxylate;hydrochloride
CID 13038515
Benzoic acid, 2-((8-(trifluoromethyl)-4-quinolinyl)amino)-, 2-(4-(3-chlorophenyl)-1-piperazinyl)ethyl ester
CID 3043262
Ethyl 4-[(4-acetylphenyl)amino]quinoline-3-carboxylate
CID 731738
Ethyl 7-chloro-8-methyl-4-[(2-phenylethyl)amino]quinoline-3-carboxylate
CID 1183959
3-Ethyl 6-methyl 4-[(2-ethylphenyl)amino]quinoline-3,6-dicarboxylate
CID 1187581
Ethyl 4-[(3-chlorophenyl)amino]benzo[h]quinoline-3-carboxylate
CID 1561343
Ethyl 6-chloro-8-methyl-4-{[4-(propoxycarbonyl)phenyl]amino}quinoline-3-carboxylate
CID 1564560
7-Chloro-8-methyl-4-(3-morpholin-4-yl-propylamino)-quinoline-3-carboxylic acid ethyl ester
CID 1568498
Ethyl 7-chloro-8-methyl-4-morpholin-4-ylquinoline-3-carboxylate
CID 2789457
[3-[(7-Chloroquinolin-4-yl)amino]-5-[(2-piperidin-1-ylacetyl)amino]phenyl]methyl quinoline-4-carboxylate
CID 10864799

Frequently Asked Questions

What is the IUPAC name of diphenylmethanimine;ethyl 7-(benzhydrylideneamino)quinoline-3-carboxylate;ethyl 7-chloroquinoline-3-carboxylate?
The IUPAC name of diphenylmethanimine;ethyl 7-(benzhydrylideneamino)quinoline-3-carboxylate;ethyl 7-chloroquinoline-3-carboxylate (CID 157221146) is diphenylmethanimine;ethyl 7-(benzhydrylideneamino)quinoline-3-carboxylate;ethyl 7-chloroquinoline-3-carboxylate.
What is the SMILES notation for diphenylmethanimine;ethyl 7-(benzhydrylideneamino)quinoline-3-carboxylate;ethyl 7-chloroquinoline-3-carboxylate?
The canonical SMILES for diphenylmethanimine;ethyl 7-(benzhydrylideneamino)quinoline-3-carboxylate;ethyl 7-chloroquinoline-3-carboxylate is CCOC(=O)c1cnc2cc(Cl)ccc2c1.CCOC(=O)c1cnc2cc(N=C(c3ccccc3)c3ccccc3)ccc2c1.[H]N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of diphenylmethanimine;ethyl 7-(benzhydrylideneamino)quinoline-3-carboxylate;ethyl 7-chloroquinoline-3-carboxylate?
The InChIKey is ASZTYOYYPPWYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O2.C13H11N.C12H10ClNO2/c1-2-29-25(28)21-15-20-13-14-22(16-23(20)26-17-21)27-24(18-9-5-3-6-10-18)19-11-7-4-8-12-19;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;1-2-16-12(15)9-5-8-3-4-10(13)6-11(8)14-7-9/h3-17H,2H2,1H3;1-10,14H;3-7H,2H2,1H3.
What are the key properties of diphenylmethanimine;ethyl 7-(benzhydrylideneamino)quinoline-3-carboxylate;ethyl 7-chloroquinoline-3-carboxylate?
diphenylmethanimine;ethyl 7-(benzhydrylideneamino)quinoline-3-carboxylate;ethyl 7-chloroquinoline-3-carboxylate has a molecular weight of 797.36 g/mol, XLogP of 11.75, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diphenylmethanimine;ethyl 7-(benzhydrylideneamino)quinoline-3-carboxylate;ethyl 7-chloroquinoline-3-carboxylate is sourced from PubChem (CID 157221146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).