Chemical ID: 7496213

CC(C)CCOc1ccc(cc1)NC(=O)C=CC(=O)O
Chemical ID:
7496213
Name [?]:
4-(4-isopentyloxyphenyl)amino-4-oxo-but-2-enoic acid
SMILES [?]:
CC(C)CCOc1ccc(cc1)NC(=O)C=CC(=O)O
InChi [?]:
InChI=1/C15H19NO4/c1-11(2)9-10-20-13-5-3-12(4-6-13)16-14(17)7-8-15(18)19/h3-8,11H,9-10H2,1-2H3,(H,16,17)(H,18,19)
InChi Info:
AuxInfo=1/1/N:1,3,9,11,8,12,16,17,4,5,2,10,7,14,18,13,15,19,20,6/E:(1,2)(3,4)(5,6)(18,19)/rA:20nCCCCCOCCCCCCNCOCCCOO/rB:s1;s2;s2;s4;s5;s6;s7;d8;s9;d10;d7s11;s10;s13;d14;s14;w16;s17;d18;s18;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C15H19NO4
All Atoms:39
Heavy Atoms:20
Chiral Atoms:0
ZAP Information [?]
Total:9.0067
Area:512.785
Solvation:-3.81292
Coulombic:-55.3359
Bond Count [?]
All:20
Single:14
Double:6
Rotors:8
Chiral:1
Rigid Segments:6
Chemical Properties
Molecular Weight:277.316
H-Bond Donors:2
H-Bond Acceptors:5
XLogP:2.71
LogP (Chemaxon):2.87

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Descriptor Annotations

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