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Chemical ID: 4646533
Chemical ID:
4646533
Name [?]:
2-amino-4-(3-methoxy-4-propoxy-phenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILES [?]:
CCCOc1ccc(cc1OC)C2C(=C(OC3=C2C(=O)CCC3)N)C#N
InChi [?]:
InChI=1/C20H22N2O4/c1-3-9-25-15-8-7-12(10-17(15)24-2)18-13(11-21)20(22)26-16-6-4-5-14(23)19(16)18/h7-8,10,18H,3-6,9,22H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,12,2,22,21,23,7,6,3,9,25,8,14,19,5,17,10,13,18,15,26,24,20,11,4,16/rA:26cCCCOCCCCCCOCCCCOCCCOCCCNCN/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s10;s11;s8;s13;d14;s15;s16;s13d17;s18;d19;s19;s21;s17s22;s15;s14;t25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H22N2O4 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.30975 |
Area: | 553.572 |
Solvation: | -6.52955 |
Coulombic: | -47.5219 |
Bond Count [?]
All: | 28 |
Single: | 21 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 354.4 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 2.08 |
LogP (Chemaxon): | 1.93 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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