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Chemical ID: 4544000
Chemical ID:
4544000
Name [?]:
[2-(4-fluorophenyl)-2-oxo-ethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate
SMILES [?]:
c1cc(cc(c1)N2C(=O)C3CC=CCC3C2=O)C(=O)OCC(=O)c4ccc(cc4)F
InChi [?]:
InChI=1/C23H18FNO5/c24-16-10-8-14(9-11-16)20(26)13-30-23(29)15-4-3-5-17(12-15)25-21(27)18-6-1-2-7-19(18)22(25)28/h1-5,8-12,18-19H,6-7,13H2
InChi Info:
AuxInfo=1/0/N:12,13,1,2,6,11,14,25,29,26,28,4,21,24,3,27,5,10,15,22,8,16,18,30,7,23,9,17,19,20/E:(1,2)(6,7)(8,9)(10,11)(18,19)(21,22)(27,28)/rA:30cCCCCCCNCOCCCCCCCOCOOCCOCCCCCCF/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s8;s10;s11;d12;s13;s10s14;s7s15;d16;s3;d18;s18;s20;s21;d22;s22;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H18FNO5 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 9.61222 |
Area: | 613.083 |
Solvation: | -5.71487 |
Coulombic: | -56.2733 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 407.391 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 3.03 |
LogP (Chemaxon): | 2.76 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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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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