Chemical ID: 7029450

COCCN1C(C(=C(C1=O)O)C(=O)c2ccc3c(c2)OCCO3)c4cccc(c4)Br
Chemical ID:
7029450
Name [?]:
5-(3-bromophenyl)-4-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-ylcarbonyl)-3-hydroxy-1-(2-methoxyethyl)-5H-pyrrol-2-one
SMILES [?]:
COCCN1C(C(=C(C1=O)O)C(=O)c2ccc3c(c2)OCCO3)c4cccc(c4)Br
InChi [?]:
InChI=1/C22H20BrNO6/c1-28-8-7-24-19(13-3-2-4-15(23)11-13)18(21(26)22(24)27)20(25)14-5-6-16-17(12-14)30-10-9-29-16/h2-6,11-12,19,26H,7-10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,26,25,27,15,16,4,3,22,21,29,19,24,14,28,17,18,7,6,12,8,9,30,5,13,11,10,2,23,20/rA:30cCOCCNCCCCOOCOCCCCCCOCCOCCCCCCBr/rB:s1;s2;s3;s4;s5;s6;d7;s5s8;d9;s8;s7;d12;s12;s14;d15;s16;d17;d14s18;s18;s20;s21;s17s22;s6;s24;d25;s26;d27;d24s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H20BrNO6
All Atoms:50
Heavy Atoms:30
Chiral Atoms:1
ZAP Information [?]
Total:9.35577
Area:624.626
Solvation:-6.25988
Coulombic:-67.1759
Bond Count [?]
All:33
Single:24
Double:9
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:474.301
H-Bond Donors:1
H-Bond Acceptors:7
XLogP:3.43
LogP (Chemaxon):2.17

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