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Chemical ID: 4903712
Chemical ID:
4903712
Name [?]:
3-hydroxy-5-(4-hydroxyphenyl)-1-(2-methoxyethyl)-4-(4-propoxybenzoyl)-5H-pyrrol-2-one
SMILES [?]:
CCCOc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)O)CCOC)O
InChi [?]:
InChI=1/C23H25NO6/c1-3-13-30-18-10-6-16(7-11-18)21(26)19-20(15-4-8-17(25)9-5-15)24(12-14-29-2)23(28)22(19)27/h4-11,20,25,27H,3,12-14H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,29,2,20,24,7,9,21,23,6,10,26,3,27,19,8,22,5,13,18,11,14,15,17,25,12,30,16,28,4/E:(4,5)(6,7)(8,9)(10,11)/rA:30cCCCOCCCCCCCOCCCONCCCCCCCOCCOCO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;d13;s14;d15;s15;s13s17;s18;s19;d20;s21;d22;d19s23;s22;s17;s26;s27;s28;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H25NO6 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.48888 |
Area: | 647.635 |
Solvation: | -6.70199 |
Coulombic: | -74.7434 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 411.448 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 3.3 |
LogP (Chemaxon): | 2.33 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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