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Chemical ID: 4561541
Chemical ID:
4561541
Name [?]:
ethyl 2-(4-methyl-2-oxo-8-propanoyl-chromen-7-yl)oxybutanoate
SMILES [?]:
CCC(C(=O)OCC)Oc1ccc2c(cc(=O)oc2c1C(=O)CC)C
InChi [?]:
InChI=1/C19H22O6/c1-5-13(20)17-15(24-14(6-2)19(22)23-7-3)9-8-12-11(4)10-16(21)25-18(12)17/h8-10,14H,5-7H2,1-4H3
InChi Info:
AuxInfo=1/0/N:24,1,8,25,23,2,7,12,11,15,14,13,21,3,10,16,20,19,4,22,17,5,6,9,18/rA:25cCCCCOOCCOCCCCCCCOOCCCOCCC/rB:s1;s2;s3;d4;s4;s6;s7;s3;s9;s10;d11;s12;s13;d14;s15;d16;s16;d13s18;d10s19;s20;d21;s21;s23;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H22O6 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.56313 |
Area: | 554.997 |
Solvation: | -5.31178 |
Coulombic: | -52.6222 |
Bond Count [?]
All: | 26 |
Single: | 19 |
Double: | 7 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 346.374 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.15 |
LogP (Chemaxon): | 3.19 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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