ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6628774

COc1ccc(cc1)OCC(=O)NN=Cc2ccc(c(c2)OC)OCc3ccc(cc3)Cl

Chemical ID:

6628774

Name [?]:

N-[[4-[(4-chlorophenyl)methoxy]-3-methoxy-phenyl]methyleneamino]-2-(4-methoxyphenoxy)-acetamide

SMILES [?]:

COc1ccc(cc1)OCC(=O)NN=Cc2ccc(c(c2)OC)OCc3ccc(cc3)Cl

InChi [?]:

InChI=1/C24H23ClN2O5/c1-29-20-8-10-21(11-9-20)31-16-24(28)27-26-14-18-5-12-22(23(13-18)30-2)32-15-17-3-6-19(25)7-4-17/h3-14H,15-16H2,1-2H3,(H,27,28)

InChi Info:

AuxInfo=1/1/N:1,23,27,31,17,28,30,4,8,5,7,18,21,15,25,10,26,16,29,3,6,19,20,11,32,14,13,12,2,22,9,24/E:(3,4)(6,7)(8,9)(10,11)/rA:32nCOCCCCCCOCCONNCCCCCCCOCOCCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;d11;s11;s13;w14;s15;s16;d17;s18;d19;d16s20;s20;s22;s19;s24;s25;s26;d27;s28;d29;d26s30;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₃ClN₂O₅
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	7.52216
Area:	726.642
Solvation:	-10.6439
Coulombic:	-47.205

Bond Count [?]

All:	34
Single:	23
Double:	11
Rotors:	11
Chiral:	1
Rigid Segments:	9

Chemical Properties

Molecular Weight:	454.903
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	5.48
LogP (Chemaxon):	4.55

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