ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4463685

CCN(CC)CCN1C(C(=C(C1=O)O)C(=O)c2ccc3c(c2)OCCO3)c4cccc(c4)Cl

Chemical ID:

4463685

Name [?]:

5-(3-chlorophenyl)-1-(2-diethylaminoethyl)-4-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-ylcarbonyl)-3-hydroxy-5H-pyrrol-2-one

SMILES [?]:

CCN(CC)CCN1C(C(=C(C1=O)O)C(=O)c2ccc3c(c2)OCCO3)c4cccc(c4)Cl

InChi [?]:

InChI=1/C25H27ClN2O5/c1-3-27(4-2)10-11-28-22(16-6-5-7-18(26)14-16)21(24(30)25(28)31)23(29)17-8-9-19-20(15-17)33-13-12-32-19/h5-9,14-15,22,30H,3-4,10-13H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,5,2,4,29,28,30,18,19,6,7,25,24,32,22,27,17,31,20,21,10,9,15,11,12,33,3,8,16,14,13,26,23/E:(1,2)(3,4)/rA:33cCCNCCCCNCCCCOOCOCCCCCCOCCOCCCCCCCl/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;d10;s8s11;d12;s11;s10;d15;s15;s17;d18;s19;d20;d17s21;s21;s23;s24;s20s25;s9;s27;d28;s29;d30;d27s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₇ClN₂O₅
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	11.5074
Area:	694.141
Solvation:	-5.84616
Coulombic:	-64.6299

Bond Count [?]

All:	36
Single:	27
Double:	9
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	470.945
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	4.14
LogP (Chemaxon):	0.11

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