Chemical ID: 5139866

CCOc1ccc(cc1)C2C(=C(C(=O)N2CCC(=O)O)O)C(=O)c3ccc(cc3)C
Chemical ID:
5139866
Name [?]:
3-[2-(4-ethoxyphenyl)-4-hydroxy-3-(4-methylbenzoyl)-5-oxo-2H-pyrrol-1-yl]propanoic acid
SMILES [?]:
CCOc1ccc(cc1)C2C(=C(C(=O)N2CCC(=O)O)O)C(=O)c3ccc(cc3)C
InChi [?]:
InChI=1/C23H23NO6/c1-3-30-17-10-8-15(9-11-17)20-19(21(27)16-6-4-14(2)5-7-16)22(28)23(29)24(20)13-12-18(25)26/h4-11,20,28H,3,12-13H2,1-2H3,(H,25,26)
InChi Info:
AuxInfo=1/1/N:1,30,2,26,28,25,29,6,8,5,9,17,16,27,7,24,4,18,11,10,22,12,13,15,19,20,23,21,14,3/E:(4,5)(6,7)(8,9)(10,11)(25,26)/rA:30cCCOCCCCCCCCCCONCCCOOOCOCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s12;d13;s10s13;s15;s16;s17;d18;s18;s12;s11;d22;s22;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H23NO6
All Atoms:30
Heavy Atoms:30
Chiral Atoms:1
ZAP Information [?]
Total:10.0212
Area:652.454
Solvation:-6.29017
Coulombic:-75.9432
Bond Count [?]
All:32
Single:22
Double:10
Rotors:8
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:409.432
H-Bond Donors:2
H-Bond Acceptors:7
XLogP:3.51
LogP (Chemaxon):2.5

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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