Chemical ID: 7976188

Cc1cc(ccc1Cl)Oc2ccc(cc2)\C=C(\c3cccs3)/C(=O)O
Chemical ID:
7976188
Name [?]:
3-[4-(4-chloro-3-methyl-phenoxy)phenyl]-2-(2-thienyl)prop-2-enoic acid
SMILES [?]:
Cc1cc(ccc1Cl)Oc2ccc(cc2)\C=C(\c3cccs3)/C(=O)O
InChi [?]:
InChI=1/C20H15ClO3S/c1-13-11-16(8-9-18(13)21)24-15-6-4-14(5-7-15)12-17(20(22)23)19-3-2-10-25-19/h2-12H,1H3,(H,22,23)/b17-12-
InChi Info:
AuxInfo=1/1/N:1,20,19,12,14,11,15,5,6,21,3,16,2,13,10,4,17,7,18,23,8,24,25,9,22/E:(4,5)(6,7)(22,23)/rA:25nCCCCCCCClOCCCCCCCCCCCCSCOO/rB:s1;s2;d3;s4;d5;d2s6;s7;s4;s9;s10;d11;s12;d13;d10s14;s13;d16;s17;d18;s19;d20;s18s21;s17;d23;s23;/rC:5.6432,-4.7006,-2.3025;4.7474,-3.506,-2.099;3.393,-3.6857,-1.8944;2.5688,-2.5856,-1.7066;3.107,-1.3066,-1.7248;4.4615,-1.1313,-1.9297;5.2828,-2.2303,-2.1116;6.9852,-2.0072,-2.3684;1.2362,-2.7603,-1.5056;1.0104,-4.0987,-1.5125;1.1903,-4.8375,-.3482;.9633,-6.1949,-.3493;.5499,-6.8324,-1.5268;.3699,-6.0827,-2.697;.5948,-4.725,-2.6825;.3069,-8.2785,-1.5345;-.4416,-8.8498,-.5471;-.5124,-10.3187,-.4315;-.0651,-11.1283,.5808;-.2447,-12.4892,.4672;-.8565,-12.9862,-.6386;-1.2099,-11.5045,-1.5695;-1.1778,-8.0013,.4017;-1.2321,-6.7995,.2269;-1.7925,-8.5562,1.4658;

Chemical Details

Atom Count
Formula:C20H15ClO3S
All Atoms:40
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:11.2614
Area:568.47
Solvation:-2.95035
Coulombic:-38.2836
Bond Count [?]
All:42
Single:32
Double:10
Rotors:5
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:370.85
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:5.12
LogP (Chemaxon):5.48

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