ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7036014

CCOc1ccc(cc1OCC)C2C(=C(C(=O)N2Cc3ccncc3)O)C(=O)c4ccc(cc4)OC

Chemical ID:

7036014

Name [?]:

5-(3,4-diethoxyphenyl)-3-hydroxy-4-(4-methoxybenzoyl)-1-(4-pyridylmethyl)-5H-pyrrol-2-one

SMILES [?]:

CCOc1ccc(cc1OCC)C2C(=C(C(=O)N2Cc3ccncc3)O)C(=O)c4ccc(cc4)OC

InChi [?]:

InChI=1/C28H28N2O6/c1-4-35-22-11-8-20(16-23(22)36-5-2)25-24(26(31)19-6-9-21(34-3)10-7-19)27(32)28(33)30(25)17-18-12-14-29-15-13-18/h6-16,25,32H,4-5,17H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,12,36,2,11,30,34,6,31,33,5,21,25,22,24,8,19,20,29,7,32,4,9,14,13,27,15,16,23,18,28,26,17,35,3,10/E:(6,7)(9,10)(12,13)(14,15)/rA:36cCCOCCCCCCOCCCCCCONCCCCNCCOCOCCCCCCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s7;s13;d14;s15;d16;s13s16;s18;s19;s20;d21;s22;d23;d20s24;s15;s14;d27;s27;s29;d30;s31;d32;d29s33;s32;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₂₈N₂O₆
All Atoms:	64
Heavy Atoms:	36
Chiral Atoms:	1

ZAP Information [?]

Total:	9.17494
Area:	738.867
Solvation:	-9.29673
Coulombic:	-68.0449

Bond Count [?]

All:	39
Single:	27
Double:	12
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	488.532
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	3.98
LogP (Chemaxon):	2.04

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