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Chemical ID: 7085097
Chemical ID:
7085097
Name [?]:
5-(3-butoxyphenyl)-3-hydroxy-4-(4-methoxybenzoyl)-1-(2-morpholinoethyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1cccc(c1)C2C(=C(C(=O)N2CCN3CCOCC3)O)C(=O)c4ccc(cc4)OC
InChi [?]:
InChI=1/C28H34N2O6/c1-3-4-16-36-23-7-5-6-21(19-23)25-24(26(31)20-8-10-22(34-2)11-9-20)27(32)28(33)30(25)13-12-29-14-17-35-18-15-29/h5-11,19,25,32H,3-4,12-18H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,36,2,3,8,9,7,30,34,31,33,19,18,21,25,4,22,24,11,29,10,32,6,13,12,27,14,15,20,17,28,26,16,35,23,5/E:(8,9)(10,11)(14,15)(17,18)/rA:36cCCCCOCCCCCCCCCCONCCNCCOCCOCOCCCCCCOC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s10;s12;d13;s14;d15;s12s15;s17;s18;s19;s20;s21;s22;s23;s20s24;s14;s13;d27;s27;s29;d30;s31;d32;d29s33;s32;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H34N2O6 |
All Atoms: | 70 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.4693 |
Area: | 773.409 |
Solvation: | -7.86595 |
Coulombic: | -71.1139 |
Bond Count [?]
All: | 39 |
Single: | 30 |
Double: | 9 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 494.579 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 3.83 |
LogP (Chemaxon): | 1.19 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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