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Chemical ID: 7034190
Chemical ID:
7034190
Name [?]:
1-(3-dimethylaminopropyl)-3-hydroxy-5-(3-isopentyloxyphenyl)-4-(4-propoxybenzoyl)-5H-pyrrol-2-one
SMILES [?]:
CCCOc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3cccc(c3)OCCC(C)C)CCCN(C)C)O
InChi [?]:
InChI=1/C30H40N2O5/c1-6-18-36-24-13-11-22(12-14-24)28(33)26-27(32(30(35)29(26)34)17-8-16-31(4)5)23-9-7-10-25(20-23)37-19-15-21(2)3/h7,9-14,20-21,27,34H,6,8,15-19H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,29,30,35,36,2,21,32,20,22,7,9,6,10,27,33,31,3,26,24,28,8,19,5,23,13,18,11,14,15,34,17,12,37,16,4,25/E:(2,3)(4,5)(11,12)(13,14)/rA:37cCCCOCCCCCCCOCCCONCCCCCCCOCCCCCCCCNCCO/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;s33;s34;s34;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H40N2O5 |
All Atoms: | 77 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 14.2987 |
Area: | 832.552 |
Solvation: | -6.51508 |
Coulombic: | -64.1508 |
Bond Count [?]
All: | 39 |
Single: | 30 |
Double: | 9 |
Rotors: | 14 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 508.649 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 5.88 |
LogP (Chemaxon): | 1.23 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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