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Chemical ID: 7035949
Chemical ID:
7035949
Name [?]:
3-hydroxy-4-(4-methoxybenzoyl)-5-(3-pentoxyphenyl)-1-(3-pyridylmethyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCCOc1cccc(c1)C2C(=C(C(=O)N2Cc3cccnc3)O)C(=O)c4ccc(cc4)OC
InChi [?]:
InChI=1/C29H30N2O5/c1-3-4-5-16-36-24-10-6-9-22(17-24)26-25(27(32)21-11-13-23(35-2)14-12-21)28(33)29(34)31(26)19-20-8-7-15-30-18-20/h6-15,17-18,26,33H,3-5,16,19H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,36,2,3,4,9,22,21,10,8,30,34,31,33,23,5,12,25,19,20,29,11,32,7,14,13,27,15,16,24,18,28,26,17,35,6/E:(11,12)(13,14)/rA:36cCCCCCOCCCCCCCCCCONCCCCCNCOCOCCCCCCOC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s11;s13;d14;s15;d16;s13s16;s18;s19;s20;d21;s22;d23;d20s24;s15;s14;d27;s27;s29;d30;s31;d32;d29s33;s32;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H30N2O5 |
All Atoms: | 66 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.1485 |
Area: | 762.132 |
Solvation: | -6.90478 |
Coulombic: | -63.3123 |
Bond Count [?]
All: | 39 |
Single: | 27 |
Double: | 12 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 486.559 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 5.41 |
LogP (Chemaxon): | 3.28 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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