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Chemical ID: 4177087
Chemical ID:
4177087
Name [?]:
methyl 4-[3-(4-methoxyphenyl)-3-oxo-prop-1-enyl]benzoate
SMILES [?]:
COc1ccc(cc1)C(=O)C=Cc2ccc(cc2)C(=O)OC
InChi [?]:
InChI=1/C18H16O4/c1-21-16-10-8-14(9-11-16)17(19)12-5-13-3-6-15(7-4-13)18(20)22-2/h3-12H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,22,14,18,12,15,17,5,7,4,8,11,13,6,16,3,9,19,10,20,2,21/E:(3,4)(6,7)(8,9)(10,11)/rA:22nCOCCCCCCCOCCCCCCCCCOOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;w11;s12;s13;d14;s15;d16;d13s17;s16;d19;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H16O4 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.42446 |
Area: | 505.714 |
Solvation: | -4.21839 |
Coulombic: | -36.9295 |
Bond Count [?]
All: | 23 |
Single: | 14 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 296.317 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.7 |
LogP (Chemaxon): | 3.31 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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