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Chemical ID: 6874802
Chemical ID:
6874802
Name [?]:
[2-(4-chlorophenyl)-6-methyl-4-oxo-chromen-3-yl] tetrahydrofuran-2-carboxylate
SMILES [?]:
Cc1ccc2c(c1)c(=O)c(c(o2)c3ccc(cc3)Cl)OC(=O)C4CCCO4
InChi [?]:
InChI=1/C21H17ClO5/c1-12-4-9-16-15(11-12)18(23)20(27-21(24)17-3-2-10-25-17)19(26-16)13-5-7-14(22)8-6-13/h4-9,11,17H,2-3,10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,25,24,3,14,18,15,17,4,26,7,2,13,16,6,5,23,8,11,10,21,19,9,22,27,12,20/E:(5,6)(7,8)/rA:27cCCCCCCCCOCCOCCCCCCClOCOCCCCO/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;d10;s5s11;s11;s13;d14;s15;d16;d13s17;s16;s10;s20;d21;s21;s23;s24;s25;s23s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H17ClO5 |
All Atoms: | 44 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.2855 |
Area: | 578.284 |
Solvation: | -4.1716 |
Coulombic: | -46.736 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 384.809 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.89 |
LogP (Chemaxon): | 4.35 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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