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Chemical ID: 4900128
Chemical ID:
4900128
Name [?]:
methyl 4-[[3-oxo-2-[(4-phenylphenyl)methylene]benzofuran-6-yl]oxymethyl]benzoate
SMILES [?]:
COC(=O)c1ccc(cc1)COc2ccc3c(c2)OC(=Cc4ccc(cc4)c5ccccc5)C3=O
InChi [?]:
InChI=1/C30H22O5/c1-33-30(32)24-13-9-21(10-14-24)19-34-25-15-16-26-27(18-25)35-28(29(26)31)17-20-7-11-23(12-8-20)22-5-3-2-4-6-22/h2-18H,19H2,1H3
InChi Info:
AuxInfo=1/0/N:1,31,30,32,29,33,23,27,7,9,24,26,6,10,14,15,21,18,11,22,8,28,25,5,13,16,17,20,34,3,35,4,2,12,19/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:35nCOCOCCCCCCCOCCCCCCOCCCCCCCCCCCCCCCO/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s8;s11;s12;s13;d14;s15;d16;d13s17;s17;s19;w20;s21;s22;d23;s24;d25;d22s26;s25;s28;d29;s30;d31;d28s32;s16s20;d34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H22O5 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.5451 |
Area: | 732.618 |
Solvation: | -4.77039 |
Coulombic: | -48.6777 |
Bond Count [?]
All: | 39 |
Single: | 24 |
Double: | 15 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 462.493 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 7.13 |
LogP (Chemaxon): | 6.09 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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