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Chemical ID: 6486213
Chemical ID:
6486213
Name [?]:
[4-[3-(4-methoxyphenyl)-3-oxo-prop-1-enyl]phenyl] cyclohexanecarboxylate
SMILES [?]:
COc1ccc(cc1)C(=O)C=Cc2ccc(cc2)OC(=O)C3CCCCC3
InChi [?]:
InChI=1/C23H24O4/c1-26-20-14-10-18(11-15-20)22(24)16-9-17-7-12-21(13-8-17)27-23(25)19-5-3-2-4-6-19/h7-16,19H,2-6H2,1H3
InChi Info:
AuxInfo=1/0/N:1,25,24,26,23,27,14,18,12,5,7,15,17,4,8,11,13,6,22,3,16,9,20,10,21,2,19/E:(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)/rA:27nCOCCCCCCCOCCCCCCCCOCOCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;w11;s12;s13;d14;s15;d16;d13s17;s16;s19;d20;s20;s22;s23;s24;s25;s22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H24O4 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.6094 |
Area: | 595.61 |
Solvation: | -4.28087 |
Coulombic: | -36.0236 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 364.434 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.46 |
LogP (Chemaxon): | 5.13 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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