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Chemical ID: 4152485
Chemical ID:
4152485
Name [?]:
pentyl 2-[3-(2-chlorophenyl)-4-oxo-chromen-7-yl]oxyacetate
SMILES [?]:
CCCCCOC(=O)COc1ccc2c(c1)occ(c2=O)c3ccccc3Cl
InChi [?]:
InChI=1/C22H21ClO5/c1-2-3-6-11-26-21(24)14-27-15-9-10-17-20(12-15)28-13-18(22(17)25)16-7-4-5-8-19(16)23/h4-5,7-10,12-13H,2-3,6,11,14H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,3,24,25,4,23,26,12,13,5,16,18,9,11,22,14,19,27,15,7,20,28,8,21,6,10,17/rA:28nCCCCCOCOCOCCCCCCOCCCOCCCCCCCl/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;s10;s11;d12;s13;d14;d11s15;s15;s17;d18;s14s19;d20;s19;s22;d23;s24;d25;d22s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H21ClO5 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.2676 |
Area: | 644.705 |
Solvation: | -4.85004 |
Coulombic: | -44.44 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 400.852 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.7 |
LogP (Chemaxon): | 5.3 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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