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Chemical ID: 7200513

CCOc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CCCOC)c3ccc(cc3)Br)O

Chemical ID:

7200513

Name [?]:

5-(4-bromophenyl)-4-[(4-ethoxyphenyl)-hydroxy-methylene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione

SMILES [?]:

CCOc1ccc(cc1)C(=C2C(N(C(=O)C2=O)CCCOC)c3ccc(cc3)Br)O

InChi [?]:

InChI=1/C23H24BrNO5/c1-3-30-18-11-7-16(8-12-18)21(26)19-20(15-5-9-17(24)10-6-15)25(13-4-14-29-2)23(28)22(19)27/h5-12,20,26H,3-4,13-14H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,22,2,19,24,28,6,8,25,27,5,9,18,20,23,7,26,4,11,12,10,16,14,29,13,30,17,15,21,3/E:(5,6)(7,8)(9,10)(11,12)/rA:30cCCOCCCCCCCCCNCOCOCCCOCCCCCCCBrO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;w10;s11;s12;s13;d14;s11s14;d16;s13;s18;s19;s20;s21;s12;s23;d24;s25;d26;d23s27;s26;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₄BrNO₅
All Atoms:	54
Heavy Atoms:	30
Chiral Atoms:	1

ZAP Information [?]

Total:	9.84233
Area:	650.04
Solvation:	-6.40867
Coulombic:	-59.4443

Bond Count [?]

All:	32
Single:	23
Double:	9
Rotors:	8
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	474.344
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	3.86
LogP (Chemaxon):	2.54

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

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value