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Chemical ID: 6863001
Chemical ID:
6863001
Name [?]:
2-[6-chloro-4-oxo-2-(4-tert-butylphenyl)-chromen-3-yl]oxy-N-(1-phenylethyl)acetamide
SMILES [?]:
CC(c1ccccc1)NC(=O)COc2c(=O)c3cc(ccc3oc2c4ccc(cc4)C(C)(C)C)Cl
InChi [?]:
InChI=1/C29H28ClNO4/c1-18(19-8-6-5-7-9-19)31-25(32)17-34-28-26(33)23-16-22(30)14-15-24(23)35-27(28)20-10-12-21(13-11-20)29(2,3)4/h5-16,18H,17H2,1-4H3,(H,31,32)
InChi Info:
AuxInfo=1/1/N:1,32,33,34,6,5,7,4,8,26,30,27,29,20,21,18,12,2,3,25,28,19,17,22,10,15,24,14,31,35,9,11,16,13,23/E:(2,3,4)(6,7)(8,9)(10,11)(12,13)/rA:35cCCCCCCCCNCOCOCCOCCCCCCOCCCCCCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s2;s9;d10;s10;s12;s13;s14;d15;s15;s17;d18;s19;d20;d17s21;s22;d14s23;s24;s25;d26;s27;d28;d25s29;s28;s31;s31;s31;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H28ClNO4 |
All Atoms: | 63 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.4201 |
Area: | 733.598 |
Solvation: | -4.91989 |
Coulombic: | -50.159 |
Bond Count [?]
All: | 38 |
Single: | 26 |
Double: | 12 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 489.99 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 7.72 |
LogP (Chemaxon): | 6.62 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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