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Chemical ID: 5853555
Chemical ID:
5853555
Name [?]:
2-[4-[(2-chloro-6-fluoro-phenyl)methoxy]phenyl]-3-(4-ethylphenyl)-1,2-dihydroquinazolin-4-one
SMILES [?]:
CCc1ccc(cc1)N2C(Nc3ccccc3C2=O)c4ccc(cc4)OCc5c(cccc5Cl)F
InChi [?]:
InChI=1/C29H24ClFN2O2/c1-2-19-10-14-21(15-11-19)33-28(32-27-9-4-3-6-23(27)29(33)34)20-12-16-22(17-13-20)35-18-24-25(30)7-5-8-26(24)31/h3-17,28,32H,2,18H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,15,14,31,16,32,30,13,4,8,21,25,5,7,22,24,27,3,20,6,23,17,28,33,29,12,10,18,34,35,11,9,19,26/E:(10,11)(12,13)(14,15)(16,17)/rA:35cCCCCCCCCNCNCCCCCCCOCCCCCCOCCCCCCCClF/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;s12;d13;s14;d15;d12s16;s9s17;d18;s10;s20;d21;s22;d23;d20s24;s23;s26;s27;s28;d29;s30;d31;d28s32;s33;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H24ClFN2O2 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.4874 |
Area: | 681.437 |
Solvation: | -4.54853 |
Coulombic: | -44.3106 |
Bond Count [?]
All: | 39 |
Single: | 26 |
Double: | 13 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 486.964 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 7.83 |
LogP (Chemaxon): | 8.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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