Chemical ID: 7040446

COc1cccc(c1C(=O)Oc2ccc(cc2OC)C=CC(=O)c3ccc(cc3)Br)OC
Chemical ID:
7040446
Name [?]:
[4-[3-(4-bromophenyl)-3-oxo-prop-1-enyl]-2-methoxy-phenyl] 2,6-dimethoxybenzoate
SMILES [?]:
COc1cccc(c1C(=O)Oc2ccc(cc2OC)C=CC(=O)c3ccc(cc3)Br)OC
InChi [?]:
InChI=1/C25H21BrO6/c1-29-21-5-4-6-22(30-2)24(21)25(28)32-20-14-8-16(15-23(20)31-3)7-13-19(27)17-9-11-18(26)12-10-17/h4-15H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,32,19,5,4,6,20,14,25,29,26,28,21,13,16,15,24,27,22,12,3,7,17,8,9,30,23,10,2,31,18,11/E:(1,2)(5,6)(9,10)(11,12)(21,22)(29,30)/rA:32nCOCCCCCCCOOCCCCCCOCCCCOCCCCCCBrOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s17;s18;s15;w20;s21;d22;s22;s24;d25;s26;d27;d24s28;s27;s7;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C25H21BrO6
All Atoms:53
Heavy Atoms:32
Chiral Atoms:0
ZAP Information [?]
Total:10.1707
Area:700.528
Solvation:-7.3425
Coulombic:-51.6919
Bond Count [?]
All:34
Single:22
Double:12
Rotors:9
Chiral:1
Rigid Segments:9
Chemical Properties
Molecular Weight:497.335
H-Bond Donors:0
H-Bond Acceptors:6
XLogP:5.62
LogP (Chemaxon):5.28

Name Annotations

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Descriptor Annotations

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