Chemical ID: 4155499

CCOC(=O)c1ccc2c(c1)c(c(cn2)C(=O)OCC)Nc3ccc(cc3)C(=O)O
Chemical ID:
4155499
Name [?]:
4-[[3,6-bis(ethoxycarbonyl)-4-quinolyl]amino]benzoic acid
SMILES [?]:
CCOC(=O)c1ccc2c(c1)c(c(cn2)C(=O)OCC)Nc3ccc(cc3)C(=O)O
InChi [?]:
InChI=1/C22H20N2O6/c1-3-29-21(27)14-7-10-18-16(11-14)19(17(12-23-18)22(28)30-4-2)24-15-8-5-13(6-9-15)20(25)26/h5-12H,3-4H2,1-2H3,(H,23,24)(H,25,26)
InChi Info:
AuxInfo=1/1/N:1,20,2,19,24,26,7,23,27,8,11,14,25,6,22,10,13,9,12,28,4,16,15,21,29,30,5,17,3,18/E:(5,6)(8,9)(25,26)/rA:30nCCOCOCCCCCCCCCNCOOCCNCCCCCCCOO/rB:s1;s2;s3;d4;s4;s6;d7;s8;s9;d6s10;d10;s12;d13;d9s14;s13;d16;s16;s18;s19;s12;s21;s22;d23;s24;d25;d22s26;s25;d28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H20N2O6
All Atoms:30
Heavy Atoms:30
Chiral Atoms:0
ZAP Information [?]
Total:12.2018
Area:644.753
Solvation:-3.91697
Coulombic:-83.2525
Bond Count [?]
All:32
Single:21
Double:11
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:408.404
H-Bond Donors:2
H-Bond Acceptors:7
XLogP:4.1
LogP (Chemaxon):2.46

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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