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Chemical ID: 7015046
Chemical ID:
7015046
Name [?]:
4-(3-butoxybenzoyl)-1-(3-dimethylaminopropyl)-3-hydroxy-5-(4-tert-butylphenyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)C(C)(C)C)CCCN(C)C)O
InChi [?]:
InChI=1/C30H40N2O4/c1-7-8-19-36-24-12-9-11-22(20-24)27(33)25-26(21-13-15-23(16-14-21)30(2,3)4)32(29(35)28(25)34)18-10-17-31(5)6/h9,11-16,20,26,34H,7-8,10,17-19H2,1-6H3
InChi Info:
AuxInfo=1/0/N:1,27,28,29,34,35,2,3,8,31,9,7,21,25,22,24,32,30,4,11,20,10,23,6,14,19,12,15,16,26,33,18,13,36,17,5/E:(2,3,4)(5,6)(13,14)(15,16)/rA:36cCCCCOCCCCCCCOCCCONCCCCCCCCCCCCCCNCCO/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s10;d12;s12;d14;s15;d16;s16;s14s18;s19;s20;d21;s22;d23;d20s24;s23;s26;s26;s26;s18;s30;s31;s32;s33;s33;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H40N2O4 |
All Atoms: | 76 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 14.5113 |
Area: | 802.562 |
Solvation: | -5.55276 |
Coulombic: | -57.3633 |
Bond Count [?]
All: | 38 |
Single: | 29 |
Double: | 9 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 492.65 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 6.49 |
LogP (Chemaxon): | 2.03 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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