Chemical ID: 7023093

CCCCCOc1ccc(cc1OC)C2C(=C(C(=O)N2CCCN3CCOCC3)O)C(=O)c4ccc(cc4)C
Chemical ID:
7023093
Name [?]:
3-hydroxy-5-(3-methoxy-4-pentoxy-phenyl)-4-(4-methylbenzoyl)-1-(3-morpholinopropyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCCOc1ccc(cc1OC)C2C(=C(C(=O)N2CCCN3CCOCC3)O)C(=O)c4ccc(cc4)C
InChi [?]:
InChI=1/C31H40N2O6/c1-4-5-6-18-39-25-13-12-24(21-26(25)37-3)28-27(29(34)23-10-8-22(2)9-11-23)30(35)31(36)33(28)15-7-14-32-16-19-38-20-17-32/h8-13,21,28,35H,4-7,14-20H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,39,14,2,3,4,22,35,37,34,38,9,8,23,21,25,29,5,26,28,11,36,33,10,7,12,16,15,31,17,18,24,20,32,30,19,13,27,6/E:(8,9)(10,11)(16,17)(19,20)/rA:39cCCCCCOCCCCCCOCCCCCONCCCNCCOCCOCOCCCCCCC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s12;s13;s10;s15;d16;s17;d18;s15s18;s20;s21;s22;s23;s24;s25;s26;s27;s24s28;s17;s16;d31;s31;s33;d34;s35;d36;d33s37;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C31H40N2O6
All Atoms:79
Heavy Atoms:39
Chiral Atoms:1
ZAP Information [?]
Total:12.0403
Area:844.286
Solvation:-9.06682
Coulombic:-70.7808
Bond Count [?]
All:42
Single:33
Double:9
Rotors:13
Chiral:0
Rigid Segments:10
Chemical Properties
Molecular Weight:536.659
H-Bond Donors:1
H-Bond Acceptors:8
XLogP:4.93
LogP (Chemaxon):1.67

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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