Chemical ID: 7018835

Cc1ccc(c(c1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)C(=O)OC)CCCOC)O)C
Chemical ID:
7018835
Name [?]:
methyl 4-[3-(2,5-dimethylbenzoyl)-4-hydroxy-1-(3-methoxypropyl)-5-oxo-2H-pyrrol-2-yl]benzoate
SMILES [?]:
Cc1ccc(c(c1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)C(=O)OC)CCCOC)O)C
InChi [?]:
InChI=1/C25H27NO6/c1-15-6-7-16(2)19(14-15)22(27)20-21(17-8-10-18(11-9-17)25(30)32-4)26(12-5-13-31-3)24(29)23(20)28/h6-11,14,21,28H,5,12-13H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,32,30,25,27,3,4,17,21,18,20,26,28,7,2,5,16,19,6,10,15,8,11,12,22,14,9,31,13,23,29,24/E:(8,9)(10,11)/rA:32cCCCCCCCCOCCCONCCCCCCCCOOCCCCOCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;d10;s11;d12;s12;s10s14;s15;s16;d17;s18;d19;d16s20;s19;d22;s22;s24;s14;s26;s27;s28;s29;s11;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C25H27NO6
All Atoms:59
Heavy Atoms:32
Chiral Atoms:1
ZAP Information [?]
Total:10.067
Area:656.674
Solvation:-6.34984
Coulombic:-70.7179
Bond Count [?]
All:34
Single:24
Double:10
Rotors:9
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:437.485
H-Bond Donors:1
H-Bond Acceptors:7
XLogP:4.18
LogP (Chemaxon):2.59

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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