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Chemical ID: 5572800
Chemical ID:
5572800
Name [?]:
[4-(3-oxo-3-phenyl-prop-1-enyl)phenyl] 4-methoxybenzoate
SMILES [?]:
COc1ccc(cc1)C(=O)Oc2ccc(cc2)C=CC(=O)c3ccccc3
InChi [?]:
InChI=1/C23H18O4/c1-26-20-14-10-19(11-15-20)23(25)27-21-12-7-17(8-13-21)9-16-22(24)18-5-3-2-4-6-18/h2-16H,1H3
InChi Info:
AuxInfo=1/0/N:1,25,24,26,23,27,14,16,18,5,7,13,17,4,8,19,15,22,6,3,12,20,9,21,10,2,11/E:(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)/rA:27nCOCCCCCCCOOCCCCCCCCCOCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s12;d13;s14;d15;d12s16;s15;w18;s19;d20;s20;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H18O4 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.4917 |
Area: | 589.237 |
Solvation: | -4.23927 |
Coulombic: | -38.2609 |
Bond Count [?]
All: | 29 |
Single: | 17 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 358.387 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.26 |
LogP (Chemaxon): | 4.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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