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Chemical ID: 4567985
Chemical ID:
4567985
Name [?]:
3-hydroxy-5-(3-methoxyphenyl)-4-[(2-methyl-2,3-dihydrobenzofuran-5-yl)carbonyl]-1-phenethyl-5H-pyrrol-2-one
SMILES [?]:
CC1Cc2cc(ccc2O1)C(=O)C3=C(C(=O)N(C3c4cccc(c4)OC)CCc5ccccc5)O
InChi [?]:
InChI=1/C29H27NO5/c1-18-15-22-16-21(11-12-24(22)35-18)27(31)25-26(20-9-6-10-23(17-20)34-2)30(29(33)28(25)32)14-13-19-7-4-3-5-8-19/h3-12,16-18,26,32H,13-15H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,26,32,31,33,21,30,34,20,22,7,8,28,27,3,5,24,2,29,19,6,4,23,9,13,18,11,14,15,17,12,35,16,25,10/E:(4,5)(7,8)/rA:35cCCCCCCCCCOCOCCCONCCCCCCCOCCCCCCCCCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s2s9;s6;d11;s11;d13;s14;d15;s15;s13s17;s18;s19;d20;s21;d22;d19s23;s23;s25;s17;s27;s28;s29;d30;s31;d32;d29s33;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H27NO5 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 11.8205 |
Area: | 723.8 |
Solvation: | -6.27447 |
Coulombic: | -59.2925 |
Bond Count [?]
All: | 39 |
Single: | 27 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 469.528 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 5.2 |
LogP (Chemaxon): | 4.14 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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