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Chemical ID: 7035062
Chemical ID:
7035062
Name [?]:
4-(4-chlorobenzoyl)-1-(3-dimethylaminopropyl)-3-hydroxy-5-(3-pentoxyphenyl)-5H-pyrrol-2-one
SMILES [?]:
CCCCCOc1cccc(c1)C2C(=C(C(=O)N2CCCN(C)C)O)C(=O)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C27H33ClN2O4/c1-4-5-6-17-34-22-10-7-9-20(18-22)24-23(25(31)19-11-13-21(28)14-12-19)26(32)27(33)30(24)16-8-15-29(2)3/h7,9-14,18,24,32H,4-6,8,15-17H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,23,24,2,3,4,9,20,10,8,29,33,30,32,21,19,5,12,28,11,31,7,14,13,26,15,16,34,22,18,27,25,17,6/E:(2,3)(11,12)(13,14)/rA:34cCCCCCOCCCCCCCCCCONCCCNCCOCOCCCCCCCl/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s11;s13;d14;s15;d16;s13s16;s18;s19;s20;s21;s22;s22;s15;s14;d26;s26;s28;d29;s30;d31;d28s32;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H33ClN2O4 |
All Atoms: | 67 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 14.3016 |
Area: | 783.329 |
Solvation: | -5.28163 |
Coulombic: | -57.4132 |
Bond Count [?]
All: | 36 |
Single: | 27 |
Double: | 9 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 485.015 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 5.87 |
LogP (Chemaxon): | 1.23 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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