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Chemical ID: 7036080

CCOc1cc(ccc1OCC=C)C2C(=C(C(=O)N2Cc3ccncc3)O)C(=O)c4ccc(cc4)OC

Chemical ID:

7036080

Name [?]:

5-(4-allyloxy-3-ethoxy-phenyl)-3-hydroxy-4-(4-methoxybenzoyl)-1-(4-pyridylmethyl)-5H-pyrrol-2-one

SMILES [?]:

CCOc1cc(ccc1OCC=C)C2C(=C(C(=O)N2Cc3ccncc3)O)C(=O)c4ccc(cc4)OC

InChi [?]:

InChI=1/C29H28N2O6/c1-4-16-37-23-11-8-21(17-24(23)36-5-2)26-25(27(32)20-6-9-22(35-3)10-7-20)28(33)29(34)31(26)18-19-12-14-30-15-13-19/h4,6-15,17,26,33H,1,5,16,18H2,2-3H3

InChi Info:

AuxInfo=1/0/N:13,1,37,12,2,31,35,7,32,34,8,22,26,23,25,11,5,20,21,30,6,33,9,4,15,14,28,16,17,24,19,29,27,18,36,3,10/E:(6,7)(9,10)(12,13)(14,15)/rA:37cCCOCCCCCCOCCCCCCCONCCCCNCCOCOCCCCCCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;d12;s6;s14;d15;s16;d17;s14s17;s19;s20;s21;d22;s23;d24;d21s25;s16;s15;d28;s28;s30;d31;s32;d33;d30s34;s33;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₂₈N₂O₆
All Atoms:	65
Heavy Atoms:	37
Chiral Atoms:	1

ZAP Information [?]

Total:	9.6596
Area:	760.716
Solvation:	-9.35829
Coulombic:	-69.7308

Bond Count [?]

All:	40
Single:	27
Double:	13
Rotors:	11
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	500.543
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	4.17
LogP (Chemaxon):	2.44

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value