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Chemical ID: 4852480
Chemical ID:
4852480
Name [?]:
1-(2-dimethylaminoethyl)-3-hydroxy-4-(4-propoxybenzoyl)-5-(4-tert-butylphenyl)-5H-pyrrol-2-one
SMILES [?]:
CCCOc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)C(C)(C)C)CCN(C)C)O
InChi [?]:
InChI=1/C28H36N2O4/c1-7-18-34-22-14-10-20(11-15-22)25(31)23-24(19-8-12-21(13-9-19)28(2,3)4)30(17-16-29(5)6)27(33)26(23)32/h8-15,24,32H,7,16-18H2,1-6H3
InChi Info:
AuxInfo=1/0/N:1,26,27,28,32,33,2,20,24,7,9,21,23,6,10,30,29,3,19,8,22,5,13,18,11,14,15,25,31,17,12,34,16,4/E:(2,3,4)(5,6)(8,9)(10,11)(12,13)(14,15)/rA:34cCCCOCCCCCCCOCCCONCCCCCCCCCCCCCNCCO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;d13;s14;d15;s15;s13s17;s18;s19;d20;s21;d22;d19s23;s22;s25;s25;s25;s17;s29;s30;s31;s31;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H36N2O4 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.5164 |
Area: | 746.76 |
Solvation: | -5.15262 |
Coulombic: | -57.496 |
Bond Count [?]
All: | 36 |
Single: | 27 |
Double: | 9 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 464.597 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 5.56 |
LogP (Chemaxon): | 1.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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