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Chemical ID: 7034200
Chemical ID:
7034200
Name [?]:
3-hydroxy-5-(3-isopentyloxyphenyl)-4-(4-propoxybenzoyl)-1-(3-pyridylmethyl)-5H-pyrrol-2-one
SMILES [?]:
CCCOc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3cccc(c3)OCCC(C)C)Cc4cccnc4)O
InChi [?]:
InChI=1/C31H34N2O5/c1-4-16-37-25-12-10-23(11-13-25)29(34)27-28(24-8-5-9-26(18-24)38-17-14-21(2)3)33(31(36)30(27)35)20-22-7-6-15-32-19-22/h5-13,15,18-19,21,28,35H,4,14,16-17,20H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,29,30,2,21,34,33,20,22,7,9,6,10,27,35,3,26,24,37,31,28,32,8,19,5,23,13,18,11,14,15,36,17,12,38,16,4,25/E:(2,3)(10,11)(12,13)/rA:38cCCCOCCCCCCCOCCCONCCCCCCCOCCCCCCCCCCNCO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;d13;s14;d15;s15;s13s17;s18;s19;d20;s21;d22;d19s23;s23;s25;s26;s27;s28;s28;s17;s31;s32;d33;s34;d35;d32s36;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H34N2O5 |
All Atoms: | 72 |
Heavy Atoms: | 38 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.3267 |
Area: | 804.912 |
Solvation: | -6.79611 |
Coulombic: | -64.0002 |
Bond Count [?]
All: | 41 |
Single: | 29 |
Double: | 12 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 514.612 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 6.13 |
LogP (Chemaxon): | 4.01 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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