ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6410469

COc1cccc(c1)COc2ccccc2C=NNC(=O)COc3ccc4ccccc4c3

Chemical ID:

6410469

Name [?]:

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

SMILES [?]:

COc1cccc(c1)COc2ccccc2C=NNC(=O)COc3ccc4ccccc4c3

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,29,30,14,13,5,6,28,31,15,4,12,26,25,8,33,17,9,22,7,27,32,16,3,24,11,20,18,19,21,2,23,10/rA:33nCOCCCCCCCOCCCCCCCNNCOCOCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s10;s11;d12;s13;d14;d11s15;s16;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:	9.58545
Area:	712.418
Solvation:	-8.225
Coulombic:	-42.7302

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:	6.48
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