ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6645600

CC(C(=O)NN=Cc1ccc(c(c1)OC)OCc2ccccc2)Oc3ccc(cc3)Cl

Chemical ID:

6645600

Name [?]:

N-[(4-benzyloxy-3-methoxy-phenyl)methyleneamino]-2-(4-chlorophenoxy)-propanamide

SMILES [?]:

CC(C(=O)NN=Cc1ccc(c(c1)OC)OCc2ccccc2)Oc3ccc(cc3)Cl

InChi [?]:

InChI=1/C24H23ClN2O4/c1-17(31-21-11-9-20(25)10-12-21)24(28)27-26-15-19-8-13-22(23(14-19)29-2)30-16-18-6-4-3-5-7-18/h3-15,17H,16H2,1-2H3,(H,27,28)

InChi Info:

AuxInfo=1/1/N:1,15,21,20,22,19,23,9,27,29,26,30,10,13,7,17,2,18,8,28,25,11,12,3,31,6,5,4,14,16,24/E:(4,5)(6,7)(9,10)(11,12)/rA:31cCCCONNCCCCCCCOCOCCCCCCCOCCCCCCCl/rB:s1;s2;d3;s3;s5;w6;s7;s8;d9;s10;d11;d8s12;s12;s14;s11;s16;s17;s18;d19;s20;d21;d18s22;s2;s24;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₃ClN₂O₄
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	8.75931
Area:	705.951
Solvation:	-8.88946
Coulombic:	-42.1701

Bond Count [?]

All:	33
Single:	22
Double:	11
Rotors:	10
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	438.903
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	6.1
LogP (Chemaxon):	5.34

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