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Chemical ID: 6473520

COc1cc(ccc1OCC(=O)Nc2ccc(cc2)C34CC5CC(C3)CC(C5)C4)C=O

Chemical ID:

6473520

Name [?]:

N-[4-(1-adamantyl)phenyl]-2-(4-formyl-2-methoxy-phenoxy)-acetamide

SMILES [?]:

COc1cc(ccc1OCC(=O)Nc2ccc(cc2)C34CC5CC(C3)CC(C5)C4)C=O

InChi [?]:

InChI=1/C26H29NO4/c1-30-24-11-17(15-28)2-7-23(24)31-16-25(29)27-22-5-3-21(4-6-22)26-12-18-8-19(13-26)10-20(9-18)14-26/h2-7,11,15,18-20H,8-10,12-14,16H2,1H3,(H,27,29)

InChi Info:

AuxInfo=1/1/N:1,6,16,18,15,19,7,23,26,28,4,25,21,29,30,10,5,24,22,27,17,14,8,3,11,20,13,31,12,2,9/E:(3,4)(5,6)(8,9,10)(12,13,14)(18,19,20)/rA:31nCOCCCCCCOCCONCCCCCCCCCCCCCCCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s17;s20;s21;s22;s23;s20s24;s24;s26;s22s27;s20s27;s5;d30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₉NO₄
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	8.20656
Area:	643.167
Solvation:	-7.87261
Coulombic:	-42.0047

Bond Count [?]

All:	35
Single:	27
Double:	8
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	419.513
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	4.99
LogP (Chemaxon):	4.59

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