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Chemical ID: 7035073
Chemical ID:
7035073
Name [?]:
4-(4-chlorobenzoyl)-1-(2-furylmethyl)-3-hydroxy-5-(3-pentoxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCCOc1cccc(c1)C2C(=C(C(=O)N2Cc3ccco3)O)C(=O)c4ccc(cc4)Cl
InChi [?]:
InChI=1/C27H26ClNO5/c1-2-3-4-14-33-21-8-5-7-19(16-21)24-23(25(30)18-10-12-20(28)13-11-18)26(31)27(32)29(24)17-22-9-6-15-34-22/h5-13,15-16,24,31H,2-4,14,17H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,3,4,9,22,10,8,21,29,33,30,32,5,23,12,19,28,11,31,7,20,14,13,26,15,16,34,18,27,25,17,6,24/E:(10,11)(12,13)/rA:34cCCCCCOCCCCCCCCCCONCCCCCOOCOCCCCCCCl/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s11;s13;d14;s15;d16;s13s16;s18;s19;d20;s21;d22;s20s23;s15;s14;d26;s26;s28;d29;s30;d31;d28s32;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H26ClNO5 |
All Atoms: | 60 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.1826 |
Area: | 745.041 |
Solvation: | -6.44346 |
Coulombic: | -58.6085 |
Bond Count [?]
All: | 37 |
Single: | 26 |
Double: | 11 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 479.952 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 6.06 |
LogP (Chemaxon): | 4.82 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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