Chemical ID: 7040182

c1ccc(cc1)c2ccc(cc2)C(=O)C=Cc3ccccc3OC(=O)c4ccc5c(c4)OCO5
Chemical ID:
7040182
Name [?]:
[2-[3-oxo-3-(4-phenylphenyl)-prop-1-enyl]phenyl] benzo[1,3]dioxole-5-carboxylate
SMILES [?]:
c1ccc(cc1)c2ccc(cc2)C(=O)C=Cc3ccccc3OC(=O)c4ccc5c(c4)OCO5
InChi [?]:
InChI=1/C29H20O5/c30-25(22-12-10-21(11-13-22)20-6-2-1-3-7-20)16-14-23-8-4-5-9-26(23)34-29(31)24-15-17-27-28(18-24)33-19-32-27/h1-18H,19H2
InChi Info:
AuxInfo=1/0/N:1,2,6,19,20,3,5,18,21,8,12,9,11,16,27,15,28,31,33,4,7,10,17,26,13,22,29,30,24,14,25,34,32,23/E:(2,3)(6,7)(10,11)(12,13)/rA:34nCCCCCCCCCCCCCOCCCCCCCCOCOCCCCCCOCO/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d10;d7s11;s10;d13;s13;w15;s16;s17;d18;s19;d20;d17s21;s22;s23;d24;s24;s26;d27;s28;d29;d26s30;s30;s32;s29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C29H20O5
All Atoms:54
Heavy Atoms:34
Chiral Atoms:0
ZAP Information [?]
Total:13.1735
Area:707.601
Solvation:-4.51649
Coulombic:-49.0486
Bond Count [?]
All:38
Single:23
Double:15
Rotors:7
Chiral:1
Rigid Segments:7
Chemical Properties
Molecular Weight:448.466
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:7.05
LogP (Chemaxon):6.61

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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