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Chemical ID: 4652279

CCOc1ccc(cc1)C2=NN3C(C2)c4cc(ccc4OC3c5ccc(cc5)OC(C)C)Cl

Chemical ID:

4652279

Name [?]:

None

SMILES [?]:

CCOc1ccc(cc1)C2=NN3C(C2)c4cc(ccc4OC3c5ccc(cc5)OC(C)C)Cl

InChi [?]:

InChI=1/C27H27ClN2O3/c1-4-31-21-10-5-18(6-11-21)24-16-25-23-15-20(28)9-14-26(23)33-27(30(25)29-24)19-7-12-22(13-8-19)32-17(2)3/h5-15,17,25,27H,4,16H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,31,32,2,6,8,24,28,18,5,9,25,27,19,16,14,30,7,23,17,4,26,15,10,13,20,22,33,11,12,3,29,21/E:(2,3)(5,6)(7,8)(10,11)(12,13)/rA:33cCCOCCCCCCCNNCCCCCCCCOCCCCCCCOCCCCl/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s11;s12;s10s13;s13;s15;d16;s17;d18;d15s19;s20;s12s21;s22;s23;d24;s25;d26;d23s27;s26;s29;s30;s30;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₇ClN₂O₃
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	3

ZAP Information [?]

Total:	12.3266
Area:	706.927
Solvation:	-5.34657
Coulombic:	-30.791

Bond Count [?]

All:	37
Single:	27
Double:	10
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	462.968
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	7.17
LogP (Chemaxon):	6.17

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