Chemical ID: 5761521

CCOC(=O)c1c(c(c([nH]1)C)C(=O)c2ccccc2)C
Chemical ID:
5761521
Name [?]:
ethyl 4-benzoyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILES [?]:
CCOC(=O)c1c(c(c([nH]1)C)C(=O)c2ccccc2)C
InChi [?]:
InChI=1/C16H17NO3/c1-4-20-16(19)14-10(2)13(11(3)17-14)15(18)12-8-6-5-7-9-12/h5-9,17H,4H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,20,11,2,17,16,18,15,19,7,9,14,8,6,12,4,10,13,5,3/E:(6,7)(8,9)/rA:20nCCOCOCCCCNCCOCCCCCCC/rB:s1;s2;s3;d4;s4;d6;s7;d8;s6s9;s9;s8;d12;s12;s14;d15;s16;d17;d14s18;s7;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H17NO3
All Atoms:20
Heavy Atoms:20
Chiral Atoms:0
ZAP Information [?]
Total:9.69887
Area:480.705
Solvation:-2.31875
Coulombic:-41.7117
Bond Count [?]
All:21
Single:14
Double:7
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:271.311
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:3.04
LogP (Chemaxon):2.41

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Descriptor Annotations

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