Chemical ID: 5291669

CC(C)(C)c1ccc(cc1)C(=O)Oc2cccc(c2)C=CC(=O)c3ccc(cc3)OC
Chemical ID:
5291669
Name [?]:
[3-[3-(4-methoxyphenyl)-3-oxo-prop-1-enyl]phenyl] 4-tert-butylbenzoate
SMILES [?]:
CC(C)(C)c1ccc(cc1)C(=O)Oc2cccc(c2)C=CC(=O)c3ccc(cc3)OC
InChi [?]:
InChI=1/C27H26O4/c1-27(2,3)22-13-9-21(10-14-22)26(29)31-24-7-5-6-19(18-24)8-17-25(28)20-11-15-23(30-4)16-12-20/h5-18H,1-4H3
InChi Info:
AuxInfo=1/0/N:1,3,4,31,16,17,15,20,7,9,25,29,6,10,26,28,21,19,18,24,8,5,27,14,22,11,2,23,12,30,13/E:(1,2,3)(9,10)(11,12)(13,14)(15,16)/rA:31nCCCCCCCCCCCOOCCCCCCCCCOCCCCCCOC/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;d15;s16;d17;d14s18;s18;w20;s21;d22;s22;s24;d25;s26;d27;d24s28;s27;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H26O4
All Atoms:31
Heavy Atoms:31
Chiral Atoms:0
ZAP Information [?]
Total:12.4638
Area:669.05
Solvation:-4.2625
Coulombic:-39.0586
Bond Count [?]
All:33
Single:21
Double:12
Rotors:8
Chiral:1
Rigid Segments:8
Chemical Properties
Molecular Weight:414.493
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:7.08
LogP (Chemaxon):6.62

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Descriptor Annotations

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