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Chemical ID: 6431814
Chemical ID:
6431814
Name [?]:
5-(4-dimethylaminophenyl)-3-hydroxy-1-phenethyl-4-(4-propoxybenzoyl)-5H-pyrrol-2-one
SMILES [?]:
CCCOc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)N(C)C)CCc4ccccc4)O
InChi [?]:
InChI=1/C30H32N2O4/c1-4-20-36-25-16-12-23(13-17-25)28(33)26-27(22-10-14-24(15-11-22)31(2)3)32(30(35)29(26)34)19-18-21-8-6-5-7-9-21/h5-17,27,34H,4,18-20H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,26,27,2,33,32,34,31,35,20,24,7,9,21,23,6,10,29,28,3,30,19,8,22,5,13,18,11,14,15,25,17,12,36,16,4/E:(2,3)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/rA:36cCCCOCCCCCCCOCCCONCCCCCCCNCCCCCCCCCCO/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;s17;s28;s29;s30;d31;s32;d33;d30s34;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H32N2O4 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.6362 |
Area: | 772.542 |
Solvation: | -5.67731 |
Coulombic: | -58.9423 |
Bond Count [?]
All: | 39 |
Single: | 27 |
Double: | 12 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 484.586 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 5.97 |
LogP (Chemaxon): | 4.68 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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