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Chemical ID: 7459694

CC1Cc2cc(ccc2O1)C(=C3C(N(C(=O)C3=O)CCOC)c4cc(c(c(c4)Br)O)OC)O

Chemical ID:

7459694

Name [?]:

5-(3-bromo-4-hydroxy-5-methoxy-phenyl)-4-[hydroxy-(2-methyl-2,3-dihydrobenzofuran-5-yl)-methylene]-1-(2-methoxyethyl)pyrrolidine-2,3-dione

SMILES [?]:

CC1Cc2cc(ccc2O1)C(=C3C(N(C(=O)C3=O)CCOC)c4cc(c(c(c4)Br)O)OC)O

InChi [?]:

InChI=1/C24H24BrNO7/c1-12-8-14-9-13(4-5-17(14)33-12)21(27)19-20(26(6-7-31-2)24(30)23(19)29)15-10-16(25)22(28)18(11-15)32-3/h4-5,9-12,20,27-28H,6-8H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,22,32,7,8,19,20,3,5,28,24,2,6,4,23,27,9,25,12,13,11,26,17,15,29,14,33,30,18,16,21,31,10/rA:33cCCCCCCCCCOCCCNCOCOCCOCCCCCCCBrOOCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s2s9;s6;w11;s12;s13;s14;d15;s12s15;d17;s14;s19;s20;s21;s13;s23;d24;s25;d26;d23s27;s27;s26;s25;s31;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₄BrNO₇
All Atoms:	57
Heavy Atoms:	33
Chiral Atoms:	2

ZAP Information [?]

Total:	6.34645
Area:	612.412
Solvation:	-8.96387
Coulombic:	-80.1199

Bond Count [?]

All:	36
Single:	27
Double:	9
Rotors:	6
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	518.354
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	2.89
LogP (Chemaxon):	2.0

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