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Chemical ID: 4904012

CC(C)COc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)Cl)CCCN(C)C)O

Chemical ID:

4904012

Name [?]:

5-(4-chlorophenyl)-1-(3-dimethylaminopropyl)-3-hydroxy-4-(4-isobutoxybenzoyl)-5H-pyrrol-2-one

SMILES [?]:

CC(C)COc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)Cl)CCCN(C)C)O

InChi [?]:

InChI=1/C26H31ClN2O4/c1-17(2)16-33-21-12-8-19(9-13-21)24(30)22-23(18-6-10-20(27)11-7-18)29(26(32)25(22)31)15-5-14-28(3)4/h6-13,17,23,31H,5,14-16H2,1-4H3

InChi Info:

AuxInfo=1/0/N:1,3,31,32,28,21,25,8,10,22,24,7,11,29,27,4,2,20,9,23,6,14,19,12,15,16,26,30,18,13,33,17,5/E:(1,2)(3,4)(6,7)(8,9)(10,11)(12,13)/rA:33cCCCCOCCCCCCCOCCCONCCCCCCCClCCCNCCO/rB:s1;s2;s2;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;d14;s15;d16;s16;s14s18;s19;s20;d21;s22;d23;d20s24;s23;s18;s27;s28;s29;s30;s30;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₃₁ClN₂O₄
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	13.4554
Area:	748.35
Solvation:	-5.25336
Coulombic:	-57.0802

Bond Count [?]

All:	35
Single:	26
Double:	9
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	470.988
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	5.02
LogP (Chemaxon):	0.83

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value