ChemDB: Chemical Search
Download
Chemical ID: 4529553
Chemical ID:
4529553
Name [?]:
1-naphthyl 5-(4-chlorophenyl)furan-2-carboxylate
SMILES [?]:
c1ccc2c(c1)cccc2OC(=O)c3ccc(o3)c4ccc(cc4)Cl
InChi [?]:
InChI=1/C21H13ClO3/c22-16-10-8-15(9-11-16)18-12-13-20(24-18)21(23)25-19-7-3-5-14-4-1-2-6-17(14)19/h1-13H
InChi Info:
AuxInfo=1/0/N:1,2,8,6,7,3,9,20,24,21,23,16,15,5,19,22,4,17,10,14,12,25,13,18,11/E:(8,9)(10,11)/rA:25nCCCCCCCCCCOCOCCCCOCCCCCCCl/rB:s1;d2;s3;s4;d1s5;d5;s7;d8;d4s9;s10;s11;d12;s12;d14;s15;d16;s14s17;s17;s19;d20;s21;d22;d19s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H13ClO3 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.2702 |
Area: | 553.953 |
Solvation: | -2.57859 |
Coulombic: | -32.5503 |
Bond Count [?]
All: | 28 |
Single: | 17 |
Double: | 11 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 348.779 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 6.06 |
LogP (Chemaxon): | 5.19 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|