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Chemical ID: 4126421
Chemical ID:
4126421
Name [?]:
3-hydroxy-4-(4-methoxybenzoyl)-1-(2-morpholinoethyl)-5-(3-phenoxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
COc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3cccc(c3)Oc4ccccc4)CCN5CCOCC5)O
InChi [?]:
InChI=1/C30H30N2O6/c1-36-23-12-10-21(11-13-23)28(33)26-27(22-6-5-9-25(20-22)38-24-7-3-2-4-8-24)32(30(35)29(26)34)15-14-31-16-18-37-19-17-31/h2-13,20,27,34H,14-19H2,1H3
InChi Info:
AuxInfo=1/0/N:1,27,26,28,19,18,25,29,20,5,7,4,8,31,30,33,37,34,36,22,6,17,3,24,21,11,16,9,12,13,32,15,10,38,14,2,35,23/E:(3,4)(7,8)(10,11)(12,13)(16,17)(18,19)/rA:38cCOCCCCCCCOCCCONCCCCCCCOCCCCCCCCNCCOCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;d11;s12;d13;s13;s11s15;s16;s17;d18;s19;d20;d17s21;s21;s23;s24;d25;s26;d27;d24s28;s15;s30;s31;s32;s33;s34;s35;s32s36;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H30N2O6 |
All Atoms: | 38 |
Heavy Atoms: | 38 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.6506 |
Area: | 773.012 |
Solvation: | -7.6747 |
Coulombic: | -71.9779 |
Bond Count [?]
All: | 42 |
Single: | 30 |
Double: | 12 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 514.569 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 4.05 |
LogP (Chemaxon): | 1.58 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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