Chemical ID: 7978327

c1cc(cc(c1)C(=O)O)COc2ccc(cc2)C(=O)NC3CCCCC3
Chemical ID:
7978327
Name [?]:
3-[[4-(cyclohexylcarbamoyl)phenoxy]methyl]benzoic acid
SMILES [?]:
c1cc(cc(c1)C(=O)O)COc2ccc(cc2)C(=O)NC3CCCCC3
InChi [?]:
InChI=1/C21H23NO4/c23-20(22-18-7-2-1-3-8-18)16-9-11-19(12-10-16)26-14-15-5-4-6-17(13-15)21(24)25/h4-6,9-13,18H,1-3,7-8,14H2,(H,22,23)(H,24,25)
InChi Info:
AuxInfo=1/1/N:24,23,25,1,2,6,22,26,14,16,13,17,4,10,3,15,5,21,12,18,7,20,19,8,9,11/E:(2,3)(7,8)(9,10)(11,12)(24,25)/rA:26nCCCCCCCOOCOCCCCCCCONCCCCCC/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s3;s10;s11;s12;d13;s14;d15;d12s16;s15;d18;s18;s20;s21;s22;s23;s24;s21s25;/rC:-.0166,1.375,.0096;1.1704,2.0863,.0021;2.3831,1.4206,-.013;2.4163,.0413,-.0212;1.2226,-.6825,-.0136;.0021,-.0041,.002;1.2504,-2.1595,-.0228;2.3135,-2.7469,-.0368;.0967,-2.8549,-.0155;3.6706,2.2037,-.0211;4.0904,2.444,1.3235;5.248,3.1488,1.253;5.7768,3.4909,.0139;6.9511,4.206,-.0619;7.6111,4.588,1.109;7.076,4.2425,2.3528;5.8987,3.5315,2.4201;8.8704,5.3542,1.0323;9.3348,5.6536,-.0507;9.5055,5.7218,2.1628;10.7554,6.4822,2.0867;10.4381,7.973,1.9543;11.7434,8.7672,1.8748;12.5624,8.5308,3.1454;12.8797,7.04,3.2777;11.5743,6.2458,3.3572;

Chemical Details

Atom Count
Formula:C21H23NO4
All Atoms:49
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:10.9933
Area:595.372
Solvation:-3.89094
Coulombic:-59.0823
Bond Count [?]
All:51
Single:43
Double:8
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:353.412
H-Bond Donors:2
H-Bond Acceptors:5
XLogP:4.5
LogP (Chemaxon):3.57

Name Annotations

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Descriptor Annotations

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