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Chemical ID: 6754742

Cc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)C(C)C)Cc4ccc[nH+]c4)O

Chemical ID:

6754742

Name [?]:

3-hydroxy-5-(4-isopropylphenyl)-4-(4-methylbenzoyl)-1-(1H-pyridin-5-ylmethyl)-5H-pyrrol-2-one

SMILES [?]:

Cc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)C(C)C)Cc4ccc[nH+]c4)O

InChi [?]:

InChI=1/C27H26N2O3/c1-17(2)20-10-12-21(13-11-20)24-23(25(30)22-8-6-18(3)7-9-22)26(31)27(32)29(24)16-19-5-4-14-28-15-19/h4-15,17,24,31H,16H2,1-3H3/p+1

InChi Info:

AuxInfo=1/1/N:23,24,1,28,27,3,7,4,6,18,20,17,21,29,31,25,22,2,26,19,16,5,10,15,8,11,12,30,14,9,32,13/E:(1,2)(6,7)(8,9)(10,11)(12,13)/rA:32cCCCCCCCCOCCCONCCCCCCCCCCCCCCCN+CO/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;d10;s11;d12;s12;s10s14;s15;s16;d17;s18;d19;d16s20;s19;s22;s22;s14;s25;s26;d27;s28;d29;d26s30;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₇N₂O₃₊
All Atoms:	59
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	-20.0607
Area:	625.97
Solvation:	-35.71
Coulombic:	-36.2453

Bond Count [?]

All:	35
Single:	23
Double:	12
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	427.515
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	5.5
LogP (Chemaxon):	3.98

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value