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Chemical ID: 6807067

CC(C)c1ccc2c(c1)c(cc(n2)c3ccc(cc3)OC)C(=O)NCCc4ccc(cc4)Cl

Chemical ID:

6807067

Name [?]:

N-[2-(4-chlorophenyl)ethyl]-6-isopropyl-2-(4-methoxyphenyl)-quinoline-4-carboxamide

SMILES [?]:

CC(C)c1ccc2c(c1)c(cc(n2)c3ccc(cc3)OC)C(=O)NCCc4ccc(cc4)Cl

InChi [?]:

InChI=1/C28H27ClN2O2/c1-18(2)21-8-13-26-24(16-21)25(17-27(31-26)20-6-11-23(33-3)12-7-20)28(32)30-15-14-19-4-9-22(29)10-5-19/h4-13,16-18H,14-15H2,1-3H3,(H,30,32)

InChi Info:

AuxInfo=1/1/N:1,3,21,28,32,15,19,5,29,31,16,18,6,26,25,9,11,2,27,14,4,30,17,8,10,7,12,22,33,24,13,23,20/E:(1,2)(4,5)(6,7)(9,10)(11,12)/rA:33nCCCCCCCCCCCCNCCCCCCOCCONCCCCCCCCCl/rB:s1;s2;s2;s4;d5;s6;s7;d4s8;d8;s10;d11;d7s12;s12;s14;d15;s16;d17;d14s18;s17;s20;s10;d22;s22;s24;s25;s26;s27;d28;s29;d30;d27s31;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₂₇ClN₂O₂
All Atoms:	60
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	14.5227
Area:	731.885
Solvation:	-3.77443
Coulombic:	-38.3037

Bond Count [?]

All:	36
Single:	24
Double:	12
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	458.979
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	7.37
LogP (Chemaxon):	6.6

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value