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Chemical ID: 7014968

CCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3ccc(c(c3)OCC)O)CCCN(C)C)O

Chemical ID:

7014968

Name [?]:

1-(3-dimethylaminopropyl)-4-(3-ethoxybenzoyl)-5-(3-ethoxy-4-hydroxy-phenyl)-3-hydroxy-5H-pyrrol-2-one

SMILES [?]:

CCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3ccc(c(c3)OCC)O)CCCN(C)C)O

InChi [?]:

InChI=1/C26H32N2O6/c1-5-33-19-10-7-9-18(15-19)24(30)22-23(17-11-12-20(29)21(16-17)34-6-2)28(26(32)25(22)31)14-8-13-27(3)4/h7,9-12,15-16,23,29,31H,5-6,8,13-14H2,1-4H3

InChi Info:

AuxInfo=1/0/N:1,26,32,33,2,25,6,29,7,5,19,20,30,28,9,23,18,8,4,21,22,12,17,10,13,14,31,16,27,11,34,15,3,24/E:(3,4)/rA:34cCCOCCCCCCCOCCCONCCCCCCCOCCOCCCNCCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;d10;s10;d12;s13;d14;s14;s12s16;s17;s18;d19;s20;d21;d18s22;s22;s24;s25;s21;s16;s28;s29;s30;s31;s31;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₃₂N₂O₆
All Atoms:	66
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	10.2124
Area:	741.439
Solvation:	-8.32361
Coulombic:	-77.3582

Bond Count [?]

All:	36
Single:	27
Double:	9
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	468.542
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	3.68
LogP (Chemaxon):	-0.72

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value