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Chemical ID: 7015462
Chemical ID:
7015462
Name [?]:
1-(2-dimethylaminoethyl)-3-hydroxy-5-(3-phenoxyphenyl)-4-(3-propoxybenzoyl)-5H-pyrrol-2-one
SMILES [?]:
CCCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3cccc(c3)Oc4ccccc4)CCN(C)C)O
InChi [?]:
InChI=1/C30H32N2O5/c1-4-18-36-24-14-9-11-22(20-24)28(33)26-27(32(17-16-31(2)3)30(35)29(26)34)21-10-8-15-25(19-21)37-23-12-6-5-7-13-23/h5-15,19-20,27,34H,4,16-18H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,35,36,2,29,28,30,21,7,20,8,27,31,6,22,33,32,3,24,10,19,9,26,5,23,13,18,11,14,15,34,17,12,37,16,4,25/E:(2,3)(6,7)(12,13)/rA:37cCCCOCCCCCCCOCCCONCCCCCCCOCCCCCCCCNCCO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s9;d11;s11;d13;s14;d15;s15;s13s17;s18;s19;d20;s21;d22;d19s23;s23;s25;s26;d27;s28;d29;d26s30;s17;s32;s33;s34;s34;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H32N2O5 |
All Atoms: | 69 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.1887 |
Area: | 780.065 |
Solvation: | -6.31291 |
Coulombic: | -64.7667 |
Bond Count [?]
All: | 40 |
Single: | 28 |
Double: | 12 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 500.586 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 5.23 |
LogP (Chemaxon): | 1.67 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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