ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4981797

COc1ccc(cc1)C=CC(=O)Oc2cccc(c2)C=NNC(=O)COc3cccc(c3)Cl

Chemical ID:

4981797

Name [?]:

[3-[[2-(3-chlorophenoxy)acetyl]aminoiminomethyl]phenyl] 3-(4-methoxyphenyl)prop-2-enoate

SMILES [?]:

COc1ccc(cc1)C=CC(=O)Oc2cccc(c2)C=NNC(=O)COc3cccc(c3)Cl

InChi [?]:

InChI=1/C25H21ClN2O5/c1-31-21-11-8-18(9-12-21)10-13-25(30)33-23-7-2-4-19(14-23)16-27-28-24(29)17-32-22-6-3-5-20(26)15-22/h2-16H,17H2,1H3,(H,28,29)

InChi Info:

AuxInfo=1/1/N:1,16,29,17,30,28,15,5,7,9,4,8,10,19,32,20,25,6,18,31,3,27,14,23,11,33,21,22,24,12,2,26,13/E:(8,9)(11,12)/rA:33nCOCCCCCCCCCOOCCCCCCCNNCOCOCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;w9;s10;d11;s11;s13;s14;d15;s16;d17;d14s18;s18;w20;s21;s22;d23;s23;s25;s26;s27;d28;s29;d30;d27s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₁ClN₂O₅
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	9.80864
Area:	723.582
Solvation:	-8.2809
Coulombic:	-52.5114

Bond Count [?]

All:	35
Single:	22
Double:	13
Rotors:	11
Chiral:	2
Rigid Segments:	9

Chemical Properties

Molecular Weight:	464.897
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	5.99
LogP (Chemaxon):	5.1

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