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Chemical ID: 5726198
Chemical ID:
5726198
Name [?]:
(7-methoxy-2-oxo-chromen-4-yl)methyl 4-chlorobenzoate
SMILES [?]:
COc1ccc2c(cc(=O)oc2c1)COC(=O)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C18H13ClO5/c1-22-14-6-7-15-12(8-17(20)24-16(15)9-14)10-23-18(21)11-2-4-13(19)5-3-11/h2-9H,10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,19,23,20,22,4,5,8,13,14,18,7,21,3,6,12,9,16,24,10,17,2,15,11/E:(2,3)(4,5)/rA:24nCOCCCCCCCOOCCCOCOCCCCCCCl/rB:s1;s2;s3;d4;s5;s6;d7;s8;d9;s9;d6s11;d3s12;s7;s14;s15;d16;s16;s18;d19;s20;d21;d18s22;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H13ClO5 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.43824 |
Area: | 549.721 |
Solvation: | -4.30479 |
Coulombic: | -46.704 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 344.746 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.88 |
LogP (Chemaxon): | 3.7 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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