ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7021007

CCOc1cc(ccc1O)C=NNC(=O)CCCCCNC(=O)c2cc(c(c(c2)OC)OC)OC

Chemical ID:

7021007

Name [?]:

N-[5-[(3-ethoxy-4-hydroxy-phenyl)methyleneaminocarbamoyl]pentyl]-3,4,5-trimethoxy-benzamide

SMILES [?]:

CCOc1cc(ccc1O)C=NNC(=O)CCCCCNC(=O)c2cc(c(c(c2)OC)OC)OC

InChi [?]:

InChI=1/C25H33N3O7/c1-5-35-20-13-17(10-11-19(20)29)16-27-28-23(30)9-7-6-8-12-26-25(31)18-14-21(32-2)24(34-4)22(15-18)33-3/h10-11,13-16,29H,5-9,12H2,1-4H3,(H,26,31)(H,28,30)

InChi Info:

AuxInfo=1/1/N:1,31,35,33,2,18,17,19,16,7,8,20,5,29,25,11,6,24,9,4,28,26,14,27,22,21,12,13,10,15,23,30,34,32,3/E:(2,3)(14,15)(21,22)(32,33)/rA:35nCCOCCCCCCOCNNCOCCCCCNCOCCCCCCOCOCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s6;w11;s12;s13;d14;s14;s16;s17;s18;s19;s20;s21;d22;s22;s24;d25;s26;d27;d24s28;s28;s30;s27;s32;s26;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₃₃N₃O₇
All Atoms:	68
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	8.55055
Area:	810.204
Solvation:	-11.7046
Coulombic:	-82.5071

Bond Count [?]

All:	36
Single:	27
Double:	9
Rotors:	16
Chiral:	1
Rigid Segments:	12

Chemical Properties

Molecular Weight:	487.546
H-Bond Donors:	3
H-Bond Acceptors:	10
XLogP:	3.67
LogP (Chemaxon):	2.44

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