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Chemical ID: 5468827
Chemical ID:
5468827
Name [?]:
methyl 3-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]benzoate
SMILES [?]:
COc1ccc(cc1OC)C=CC(=O)Nc2cccc(c2)C(=O)OC
InChi [?]:
InChI=1/C19H19NO5/c1-23-16-9-7-13(11-17(16)24-2)8-10-18(21)20-15-6-4-5-14(12-15)19(22)25-3/h4-12H,1-3H3,(H,20,21)
InChi Info:
AuxInfo=1/1/N:1,10,25,18,19,17,5,11,4,12,7,21,6,20,16,3,8,13,22,15,14,23,2,9,24/rA:25nCOCCCCCCOCCCCONCCCCCCCOOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;w11;s12;d13;s13;s15;s16;d17;s18;d19;d16s20;s20;d22;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H19NO5 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.31709 |
Area: | 558.723 |
Solvation: | -6.65099 |
Coulombic: | -54.6685 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 341.358 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 2.76 |
LogP (Chemaxon): | 2.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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