Chemical ID: 7061359

CCCCCCOc1ccc(cc1)C2C(=C(C(=O)N2CCN3CCOCC3)O)C(=O)c4ccncc4
Chemical ID:
7061359
Name [?]:
5-(4-hexoxyphenyl)-3-hydroxy-1-(2-morpholinoethyl)-4-(4-pyridylcarbonyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCCCOc1ccc(cc1)C2C(=C(C(=O)N2CCN3CCOCC3)O)C(=O)c4ccncc4
InChi [?]:
InChI=1/C28H35N3O5/c1-2-3-4-5-18-36-23-8-6-21(7-9-23)25-24(26(32)22-10-12-29-13-11-22)27(33)28(34)31(25)15-14-30-16-19-35-20-17-30/h6-13,25,33H,2-5,14-20H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,3,4,5,10,12,9,13,32,36,33,35,21,20,23,27,6,24,26,11,31,8,15,14,29,16,17,34,22,19,30,28,18,25,7/E:(6,7)(8,9)(10,11)(12,13)(16,17)(19,20)/rA:36cCCCCCCOCCCCCCCCCCONCCNCCOCCOCOCCCNCC/rB:s1;s2;s3;s4;s5;s6;s7;s8;d9;s10;d11;d8s12;s11;s14;d15;s16;d17;s14s17;s19;s20;s21;s22;s23;s24;s25;s22s26;s16;s15;d29;s29;s31;d32;s33;d34;d31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C28H35N3O5
All Atoms:71
Heavy Atoms:36
Chiral Atoms:1
ZAP Information [?]
Total:12.2092
Area:785.638
Solvation:-7.43174
Coulombic:-67.769
Bond Count [?]
All:39
Single:30
Double:9
Rotors:12
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:493.595
H-Bond Donors:1
H-Bond Acceptors:7
XLogP:3.8
LogP (Chemaxon):0.81

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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