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Chemical ID: 4571908
Chemical ID:
4571908
Name [?]:
3-hydroxy-5-(4-isopropylphenyl)-1-(3-methoxypropyl)-4-[(2-methyl-2,3-dihydrobenzofuran-5-yl)carbonyl]-5H-pyrrol-2-one
SMILES [?]:
CC1Cc2cc(ccc2O1)C(=O)C3=C(C(=O)N(C3c4ccc(cc4)C(C)C)CCCOC)O
InChi [?]:
InChI=1/C27H31NO5/c1-16(2)18-6-8-19(9-7-18)24-23(26(30)27(31)28(24)12-5-13-32-4)25(29)20-10-11-22-21(15-20)14-17(3)33-22/h6-11,15-17,24,30H,5,12-14H2,1-4H3
InChi Info:
AuxInfo=1/0/N:26,27,1,32,29,21,23,20,24,7,8,28,30,3,5,25,2,22,19,6,4,9,13,18,11,14,15,17,12,33,16,31,10/E:(1,2)(6,7)(8,9)/rA:33cCCCCCCCCCOCOCCCONCCCCCCCCCCCCCOCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s2s9;s6;d11;s11;d13;s14;d15;s15;s13s17;s18;s19;d20;s21;d22;d19s23;s22;s25;s25;s17;s28;s29;s30;s31;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H31NO5 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 11.6277 |
Area: | 716.982 |
Solvation: | -6.29686 |
Coulombic: | -59.0222 |
Bond Count [?]
All: | 36 |
Single: | 27 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 449.539 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.99 |
LogP (Chemaxon): | 3.45 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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