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Chemical ID: 7015023
Chemical ID:
7015023
Name [?]:
1-(3-dimethylaminopropyl)-3-hydroxy-5-(4-isopropylphenyl)-4-(3-propoxybenzoyl)-5H-pyrrol-2-one
SMILES [?]:
CCCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)C(C)C)CCCN(C)C)O
InChi [?]:
InChI=1/C28H36N2O4/c1-6-17-34-23-10-7-9-22(18-23)26(31)24-25(21-13-11-20(12-14-21)19(2)3)30(28(33)27(24)32)16-8-15-29(4)5/h7,9-14,18-19,25,32H,6,8,15-17H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,26,27,32,33,2,7,29,8,6,21,23,20,24,30,28,3,10,25,22,19,9,5,13,18,11,14,15,31,17,12,34,16,4/E:(2,3)(4,5)(11,12)(13,14)/rA:34cCCCOCCCCCCCOCCCONCCCCCCCCCCCCCNCCO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s9;d11;s11;d13;s14;d15;s15;s13s17;s18;s19;d20;s21;d22;d19s23;s22;s25;s25;s17;s28;s29;s30;s31;s31;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H36N2O4 |
All Atoms: | 70 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.4718 |
Area: | 760.311 |
Solvation: | -5.53598 |
Coulombic: | -56.8083 |
Bond Count [?]
All: | 36 |
Single: | 27 |
Double: | 9 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 464.597 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 5.51 |
LogP (Chemaxon): | 1.19 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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