ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6650471

c1ccc(cc1)C=CC(=O)Oc2ccc(cc2)C=NNC(=O)COc3cccc(c3)Cl

Chemical ID:

6650471

Name [?]:

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

SMILES [?]:

c1ccc(cc1)C=CC(=O)Oc2ccc(cc2)C=NNC(=O)COc3cccc(c3)Cl

InChi [?]:

InChI=1/C24H19ClN2O4/c25-20-7-4-8-22(15-20)30-17-23(28)27-26-16-19-9-12-21(13-10-19)31-24(29)14-11-18-5-2-1-3-6-18/h1-16H,17H2,(H,27,28)

InChi Info:

AuxInfo=1/1/N:1,2,6,27,3,5,28,26,14,16,7,13,17,8,30,18,23,4,15,29,12,25,21,9,31,19,20,22,10,24,11/E:(2,3)(5,6)(9,10)(12,13)/rA:31nCCCCCCCCCOOCCCCCCCNNCOCOCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s4;w7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s15;w18;s19;s20;d21;s21;s23;s24;s25;d26;s27;d28;d25s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₁₉ClN₂O₄
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	10.245
Area:	671.756
Solvation:	-6.5489
Coulombic:	-46.7666

Bond Count [?]

All:	33
Single:	20
Double:	13
Rotors:	10
Chiral:	2
Rigid Segments:	8

Chemical Properties

Molecular Weight:	434.871
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	6.07
LogP (Chemaxon):	5.35

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