Chemical ID: 6914698

COc1ccc(cc1C23CC4CC(C2)CC(C4)C3)c5ccc6cc(ccc6c5)C(=O)O
Chemical ID:
6914698
Name [?]:
6-[3-(1-adamantyl)-4-methoxy-phenyl]naphthalene-2-carboxylic acid
SMILES [?]:
COc1ccc(cc1C23CC4CC(C2)CC(C4)C3)c5ccc6cc(ccc6c5)C(=O)O
InChi [?]:
InChI=1/C28H28O3/c1-31-26-7-6-23(21-2-3-22-12-24(27(29)30)5-4-20(22)11-21)13-25(26)28-14-17-8-18(15-28)10-19(9-17)16-28/h2-7,11-13,17-19H,8-10,14-16H2,1H3,(H,29,30)
InChi Info:
AuxInfo=1/1/N:1,20,21,26,25,5,4,12,15,17,28,23,7,14,10,18,13,11,16,27,19,22,6,24,8,3,29,9,30,31,2/E:(8,9,10)(14,15,16)(17,18,19)(29,30)/rA:31nCOCCCCCCCCCCCCCCCCCCCCCCCCCCCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;s12;s9s13;s13;s15;s11s16;s9s16;s6;s19;d20;s21;s22;d23;s24;d25;d22s26;d19s27;s24;d29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C28H28O3
All Atoms:59
Heavy Atoms:31
Chiral Atoms:0
ZAP Information [?]
Total:12.1936
Area:610.59
Solvation:-3.07115
Coulombic:-38.631
Bond Count [?]
All:36
Single:27
Double:9
Rotors:4
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:412.52
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:8.57
LogP (Chemaxon):6.29

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Descriptor Annotations

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