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Chemical ID: 7017663
Chemical ID:
7017663
Name [?]:
1-(3-diethylaminopropyl)-3-hydroxy-5-phenyl-4-(3-propoxybenzoyl)-5H-pyrrol-2-one
SMILES [?]:
CCCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3ccccc3)CCCN(CC)CC)O
InChi [?]:
InChI=1/C27H34N2O4/c1-4-18-33-22-15-10-14-21(19-22)25(30)23-24(20-12-8-7-9-13-20)29(27(32)26(23)31)17-11-16-28(5-2)6-3/h7-10,12-15,19,24,31H,4-6,11,16-18H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,30,32,2,29,31,22,21,23,7,26,20,24,8,6,27,25,3,10,19,9,5,13,18,11,14,15,28,17,12,33,16,4/E:(2,3)(5,6)(8,9)(12,13)/rA:33cCCCOCCCCCCCOCCCONCCCCCCCCCCNCCCCO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s9;d11;s11;d13;s14;d15;s15;s13s17;s18;s19;d20;s21;d22;d19s23;s17;s25;s26;s27;s28;s29;s28;s31;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H34N2O4 |
All Atoms: | 67 |
Heavy Atoms: | 33 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.19 |
Area: | 740.715 |
Solvation: | -5.32788 |
Coulombic: | -56.9042 |
Bond Count [?]
All: | 35 |
Single: | 26 |
Double: | 9 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 450.57 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.95 |
LogP (Chemaxon): | 0.58 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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