ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6383329

COc1cc(ccc1OCc2ccccc2)C=NNC(=O)COc3ccc4ccccc4c3

Chemical ID:

6383329

Name [?]:

N-[(4-benzyloxy-3-methoxy-phenyl)methyleneamino]-2-(2-naphthyloxy)acetamide

SMILES [?]:

COc1cc(ccc1OCc2ccccc2)C=NNC(=O)COc3ccc4ccccc4c3

InChi [?]:

InChI=1/C27H24N2O4/c1-31-26-15-21(11-14-25(26)33-18-20-7-3-2-4-8-20)17-28-29-27(30)19-32-24-13-12-22-9-5-6-10-23(22)16-24/h2-17H,18-19H2,1H3,(H,29,30)

InChi Info:

AuxInfo=1/1/N:1,14,13,15,29,30,12,16,28,31,6,26,25,7,4,33,17,10,22,11,5,27,32,24,8,3,20,18,19,21,2,23,9/E:(3,4)(7,8)/rA:33nCOCCCCCCOCCCCCCCCNNCOCOCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s5;w17;s18;s19;d20;s20;s22;s23;s24;d25;s26;s27;d28;s29;d30;d27s31;d24s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₄N₂O₄
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	8.3367
Area:	712.824
Solvation:	-9.4839
Coulombic:	-41.762

Bond Count [?]

All:	36
Single:	23
Double:	13
Rotors:	10
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	440.491
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	6.21
LogP (Chemaxon):	5.29

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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