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Chemical ID: 7040286
Chemical ID:
7040286
Name [?]:
[2-methoxy-4-[3-oxo-3-(4-phenylphenyl)-prop-1-enyl]-phenyl] 2-methoxybenzoate
SMILES [?]:
COc1ccccc1C(=O)Oc2ccc(cc2OC)C=CC(=O)c3ccc(cc3)c4ccccc4
InChi [?]:
InChI=1/C30H24O5/c1-33-27-11-7-6-10-25(27)30(32)35-28-19-13-21(20-29(28)34-2)12-18-26(31)24-16-14-23(15-17-24)22-8-4-3-5-9-22/h3-20H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,19,33,32,34,6,5,31,35,7,4,20,14,26,28,25,29,21,13,16,15,30,27,24,8,22,3,12,17,9,23,10,2,18,11/E:(4,5)(8,9)(14,15)(16,17)/rA:35nCOCCCCCCCOOCCCCCCOCCCCOCCCCCCCCCCCC/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;s30;d31;s32;d33;d30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H24O5 |
All Atoms: | 59 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.2372 |
Area: | 734.163 |
Solvation: | -6.1169 |
Coulombic: | -46.9979 |
Bond Count [?]
All: | 38 |
Single: | 23 |
Double: | 15 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 464.509 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 6.85 |
LogP (Chemaxon): | 6.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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