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Chemical ID: 6998480

COc1ccc(cc1)C(=O)Nc2ccc(cc2)C34CC5CC(C3)CC(C5)(C4)c6ccccc6

Chemical ID:

6998480

Name [?]:

4-methoxy-N-[4-(3-phenyl-1-adamantyl)phenyl]-benzamide

SMILES [?]:

COc1ccc(cc1)C(=O)Nc2ccc(cc2)C34CC5CC(C3)CC(C5)(C4)c6ccccc6

InChi [?]:

InChI=1/C30H31NO2/c1-33-27-13-7-23(8-14-27)28(32)31-26-11-9-25(10-12-26)30-18-21-15-22(19-30)17-29(16-21,20-30)24-5-3-2-4-6-24/h2-14,21-22H,15-20H2,1H3,(H,31,32)

InChi Info:

AuxInfo=1/1/N:1,31,30,32,29,33,5,7,14,16,13,17,4,8,21,24,26,23,19,27,22,20,6,28,15,12,3,9,25,18,11,10,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(21,22)/rA:33cCOCCCCCCCONCCCCCCCCCCCCCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s12;d13;s14;d15;d12s16;s15;s18;s19;s20;s21;s18s22;s22;s24;s20s25;s18s25;s25;s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₀H₃₁NO₂
All Atoms:	64
Heavy Atoms:	33
Chiral Atoms:	2

ZAP Information [?]

Total:	12.9826
Area:	659.287
Solvation:	-3.4996
Coulombic:	-32.9014

Bond Count [?]

All:	38
Single:	28
Double:	10
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	437.573
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	7.16
LogP (Chemaxon):	6.8

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