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Chemical ID: 6548836

c1ccc(cc1)Oc2ccc(cc2)OCC(=O)Nc3ccc(cc3)C45CC6CC(C4)CC(C6)C5

Chemical ID:

6548836

Name [?]:

N-[4-(1-adamantyl)phenyl]-2-(4-phenoxyphenoxy)-acetamide

SMILES [?]:

c1ccc(cc1)Oc2ccc(cc2)OCC(=O)Nc3ccc(cc3)C45CC6CC(C4)CC(C6)C5

InChi [?]:

InChI=1/C30H31NO3/c32-29(20-33-26-10-12-28(13-11-26)34-27-4-2-1-3-5-27)31-25-8-6-24(7-9-25)30-17-21-14-22(18-30)16-23(15-21)19-30/h1-13,21-23H,14-20H2,(H,31,32)

InChi Info:

AuxInfo=1/1/N:1,2,6,3,5,21,23,20,24,10,12,9,13,28,31,33,30,26,34,15,29,27,32,22,19,11,4,8,16,25,18,17,14,7/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15,16)(17,18,19)(21,22,23)/rA:34nCCCCCCOCCCCCCOCCONCCCCCCCCCCCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s10;d11;d8s12;s11;s14;s15;d16;s16;s18;s19;d20;s21;d22;d19s23;s22;s25;s26;s27;s28;s25s29;s29;s31;s27s32;s25s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₀H₃₁NO₃
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	12.1644
Area:	685.507
Solvation:	-4.97328
Coulombic:	-38.4805

Bond Count [?]

All:	39
Single:	29
Double:	10
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	453.572
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	7.13
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

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

Chemical Mix	Source	External ID	Descriptor	Value