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Chemical ID: 5572812
Chemical ID:
5572812
Name [?]:
3-[4-[2-[4-(4-methoxybenzoyl)piperazin-1-yl]ethoxy]phenyl]-1-phenyl-prop-2-en-1-one
SMILES [?]:
COc1ccc(cc1)C(=O)N2CCN(CC2)CCOc3ccc(cc3)C=CC(=O)c4ccccc4
InChi [?]:
InChI=1/C29H30N2O4/c1-34-26-14-10-25(11-15-26)29(33)31-19-17-30(18-20-31)21-22-35-27-12-7-23(8-13-27)9-16-28(32)24-5-3-2-4-6-24/h2-16H,17-22H2,1H3
InChi Info:
AuxInfo=1/0/N:1,33,32,34,31,35,22,24,26,5,7,21,25,4,8,27,13,15,12,16,17,18,23,30,6,3,20,28,9,14,11,29,10,2,19/E:(3,4)(5,6)(7,8)(10,11)(12,13)(14,15)(17,18)(19,20)/rA:35nCOCCCCCCCONCCNCCCCOCCCCCCCCCOCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s12;s13;s14;s11s15;s14;s17;s18;s19;s20;d21;s22;d23;d20s24;s23;w26;s27;d28;s28;s30;d31;s32;d33;d30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H30N2O4 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.5907 |
Area: | 737.702 |
Solvation: | -6.85182 |
Coulombic: | -46.7836 |
Bond Count [?]
All: | 38 |
Single: | 26 |
Double: | 12 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 470.56 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 4.68 |
LogP (Chemaxon): | 4.32 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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