ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6882181

COc1cc(ccc1OCc2c(cccc2Cl)Cl)C=CC(=O)Nc3ccc(cc3)N4CCOCC4

Chemical ID:

6882181

Name [?]:

3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxy-phenyl]-N-(4-morpholinophenyl)-prop-2-enamide

SMILES [?]:

COc1cc(ccc1OCc2c(cccc2Cl)Cl)C=CC(=O)Nc3ccc(cc3)N4CCOCC4

InChi [?]:

InChI=1/C27H26Cl2N2O4/c1-33-26-17-19(5-11-25(26)35-18-22-23(28)3-2-4-24(22)29)6-12-27(32)30-20-7-9-21(10-8-20)31-13-15-34-16-14-31/h2-12,17H,13-16,18H2,1H3,(H,30,32)

InChi Info:

AuxInfo=1/1/N:1,14,13,15,6,19,25,29,26,28,7,20,31,35,32,34,4,10,5,24,27,11,12,16,8,3,21,18,17,23,30,22,2,33,9/E:(3,4)(7,8)(9,10)(13,14)(15,16)(23,24)(28,29)/rA:35nCOCCCCCCOCCCCCCCClClCCCONCCCCCCNCCOCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s16;s12;s5;w19;s20;d21;s21;s23;s24;d25;s26;d27;d24s28;s27;s30;s31;s32;s33;s30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₆Cl₂N₂O₄
All Atoms:	61
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	10.9321
Area:	745.922
Solvation:	-7.71592
Coulombic:	-51.4767

Bond Count [?]

All:	38
Single:	27
Double:	11
Rotors:	9
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	513.412
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	5.59
LogP (Chemaxon):	5.92

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