Chemical ID: 7015952

CCCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)C(=O)OC)CCN(CC)CC)O
Chemical ID:
7015952
Name [?]:
methyl 4-[1-(2-diethylaminoethyl)-4-hydroxy-5-oxo-3-(3-propoxybenzoyl)-2H-pyrrol-2-yl]benzoate
SMILES [?]:
CCCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)C(=O)OC)CCN(CC)CC)O
InChi [?]:
InChI=1/C28H34N2O6/c1-5-17-36-22-10-8-9-21(18-22)25(31)23-24(19-11-13-20(14-12-19)28(34)35-4)30(27(33)26(23)32)16-15-29(6-2)7-3/h8-14,18,24,32H,5-7,15-17H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,33,35,28,2,32,34,7,8,6,20,24,21,23,30,29,3,10,19,22,9,5,13,18,11,14,15,25,31,17,12,36,16,26,27,4/E:(2,3)(6,7)(11,12)(13,14)/rA:36cCCCOCCCCCCCOCCCONCCCCCCCCOOCCCNCCCCO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s9;d11;s11;d13;s14;d15;s15;s13s17;s18;s19;d20;s21;d22;d19s23;s22;d25;s25;s27;s17;s29;s30;s31;s32;s31;s34;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C28H34N2O6
All Atoms:70
Heavy Atoms:36
Chiral Atoms:1
ZAP Information [?]
Total:13.462
Area:792.463
Solvation:-6.34954
Coulombic:-75.7772
Bond Count [?]
All:38
Single:28
Double:10
Rotors:13
Chiral:0
Rigid Segments:11
Chemical Properties
Molecular Weight:494.579
H-Bond Donors:1
H-Bond Acceptors:8
XLogP:4.53
LogP (Chemaxon):0.39

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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