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Chemical ID: 7019110
Chemical ID:
7019110
Name [?]:
4-(2,5-dimethylbenzoyl)-3-hydroxy-5-(3-methoxy-4-pentoxy-phenyl)-1-(3-pyridylmethyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCCOc1ccc(cc1OC)C2C(=C(C(=O)N2Cc3cccnc3)O)C(=O)c4cc(ccc4C)C
InChi [?]:
InChI=1/C31H34N2O5/c1-5-6-7-15-38-25-13-12-23(17-26(25)37-4)28-27(29(34)24-16-20(2)10-11-21(24)3)30(35)31(36)33(28)19-22-9-8-14-32-18-22/h8-14,16-18,28,35H,5-7,15,19H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,38,37,14,2,3,4,24,23,34,35,9,8,25,5,32,11,27,21,33,36,22,10,31,7,12,16,15,29,17,18,26,20,30,28,19,13,6/rA:38cCCCCCOCCCCCCOCCCCCONCCCCCNCOCOCCCCCCCC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s12;s13;s10;s15;d16;s17;d18;s15s18;s20;s21;s22;d23;s24;d25;d22s26;s17;s16;d29;s29;s31;d32;s33;d34;d31s35;s36;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H34N2O5 |
All Atoms: | 72 |
Heavy Atoms: | 38 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.1107 |
Area: | 775.73 |
Solvation: | -7.28253 |
Coulombic: | -63.4929 |
Bond Count [?]
All: | 41 |
Single: | 29 |
Double: | 12 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 514.612 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 6.01 |
LogP (Chemaxon): | 4.25 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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