Chemical ID: 4404110

CC(C)Oc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)C(=O)OC)CCCN(C)C)O
Chemical ID:
4404110
Name [?]:
methyl 4-[1-(3-dimethylaminopropyl)-4-hydroxy-3-(4-isopropoxybenzoyl)-5-oxo-2H-pyrrol-2-yl]benzoate
SMILES [?]:
CC(C)Oc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)C(=O)OC)CCCN(C)C)O
InChi [?]:
InChI=1/C27H32N2O6/c1-17(2)35-21-13-11-19(12-14-21)24(30)22-23(18-7-9-20(10-8-18)27(33)34-5)29(26(32)25(22)31)16-6-15-28(3)4/h7-14,17,23,31H,6,15-16H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,3,33,34,28,30,20,24,21,23,7,9,6,10,31,29,2,19,8,22,5,13,18,11,14,15,25,32,17,12,35,16,26,27,4/E:(1,2)(3,4)(7,8)(9,10)(11,12)(13,14)/rA:35cCCCOCCCCCCCOCCCONCCCCCCCCOOCCCCNCCO/rB:s1;s2;s2;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;d13;s14;d15;s15;s13s17;s18;s19;d20;s21;d22;d19s23;s22;d25;s25;s27;s17;s29;s30;s31;s32;s32;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H32N2O6
All Atoms:35
Heavy Atoms:35
Chiral Atoms:1
ZAP Information [?]
Total:12.7651
Area:762.169
Solvation:-6.28918
Coulombic:-75.2594
Bond Count [?]
All:37
Single:27
Double:10
Rotors:11
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:480.553
H-Bond Donors:1
H-Bond Acceptors:8
XLogP:4.14
LogP (Chemaxon):-0.6

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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