Chemical ID: 7040487

COc1cc(ccc1OC(=O)c2ccc(cc2)Br)C=CC(=O)c3ccc(cc3)c4ccccc4
Chemical ID:
7040487
Name [?]:
[2-methoxy-4-[3-oxo-3-(4-phenylphenyl)-prop-1-enyl]-phenyl] 4-bromobenzoate
SMILES [?]:
COc1cc(ccc1OC(=O)c2ccc(cc2)Br)C=CC(=O)c3ccc(cc3)c4ccccc4
InChi [?]:
InChI=1/C29H21BrO4/c1-33-28-19-20(8-18-27(28)34-29(32)24-13-15-25(30)16-14-24)7-17-26(31)23-11-9-22(10-12-23)21-5-3-2-4-6-21/h2-19H,1H3
InChi Info:
AuxInfo=1/0/N:1,32,31,33,30,34,19,6,25,27,24,28,13,17,14,16,20,7,4,5,29,26,23,12,15,21,8,3,10,18,22,11,2,9/E:(3,4)(5,6)(9,10)(11,12)(13,14)(15,16)/rA:34nCOCCCCCCOCOCCCCCCBrCCCOCCCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s15;s5;w19;s20;d21;s21;s23;d24;s25;d26;d23s27;s26;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C29H21BrO4
All Atoms:55
Heavy Atoms:34
Chiral Atoms:0
ZAP Information [?]
Total:14.0928
Area:740.066
Solvation:-4.40879
Coulombic:-40.9449
Bond Count [?]
All:37
Single:22
Double:15
Rotors:8
Chiral:1
Rigid Segments:8
Chemical Properties
Molecular Weight:513.379
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:7.73
LogP (Chemaxon):7.47

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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