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Chemical ID: 7035088
Chemical ID:
7035088
Name [?]:
1-benzyl-4-(4-chlorobenzoyl)-3-hydroxy-5-(3-pentoxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCCOc1cccc(c1)C2C(=C(C(=O)N2Cc3ccccc3)O)C(=O)c4ccc(cc4)Cl
InChi [?]:
InChI=1/C29H28ClNO4/c1-2-3-7-17-35-24-12-8-11-22(18-24)26-25(27(32)21-13-15-23(30)16-14-21)28(33)29(34)31(26)19-20-9-5-4-6-10-20/h4-6,8-16,18,26,33H,2-3,7,17,19H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,3,23,22,24,4,9,21,25,10,8,30,34,31,33,5,12,19,20,29,11,32,7,14,13,27,15,16,35,18,28,26,17,6/E:(5,6)(9,10)(13,14)(15,16)/rA:35cCCCCCOCCCCCCCCCCONCCCCCCCOCOCCCCCCCl/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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H28ClNO4 |
All Atoms: | 63 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 14.0669 |
Area: | 761.779 |
Solvation: | -4.97759 |
Coulombic: | -54.4618 |
Bond Count [?]
All: | 38 |
Single: | 26 |
Double: | 12 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 489.99 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 7.36 |
LogP (Chemaxon): | 5.87 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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