ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7015875

CCN(CC)CCN1C(C(=C(C1=O)O)C(=O)c2cccc(c2)OCC)c3cccc(c3)Br

Chemical ID:

7015875

Name [?]:

5-(3-bromophenyl)-1-(2-diethylaminoethyl)-4-(3-ethoxybenzoyl)-3-hydroxy-5H-pyrrol-2-one

SMILES [?]:

CCN(CC)CCN1C(C(=C(C1=O)O)C(=O)c2cccc(c2)OCC)c3cccc(c3)Br

InChi [?]:

InChI=1/C25H29BrN2O4/c1-4-27(5-2)13-14-28-22(17-9-7-11-19(26)15-17)21(24(30)25(28)31)23(29)18-10-8-12-20(16-18)32-6-3/h7-12,15-16,22,30H,4-6,13-14H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,5,25,2,4,24,28,19,27,18,29,20,6,7,31,22,26,17,30,21,10,9,15,11,12,32,3,8,16,14,13,23/E:(1,2)(4,5)/rA:32cCCNCCCCNCCCCOOCOCCCCCCOCCCCCCCCBr/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;s9;s26;d27;s28;d29;d26s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₉BrN₂O₄
All Atoms:	61
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	12.5799
Area:	716.254
Solvation:	-5.32642
Coulombic:	-56.239

Bond Count [?]

All:	34
Single:	25
Double:	9
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	501.413
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	5.03
LogP (Chemaxon):	1.17

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