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Chemical ID: 6616250

CCCCOc1ccc(cc1)C2C(=C(C(=O)N2CCCN(C)C)O)C(=O)c3ccc(cc3)Cl

Chemical ID:

6616250

Name [?]:

5-(4-butoxyphenyl)-4-(4-chlorobenzoyl)-1-(3-dimethylaminopropyl)-3-hydroxy-5H-pyrrol-2-one

SMILES [?]:

CCCCOc1ccc(cc1)C2C(=C(C(=O)N2CCCN(C)C)O)C(=O)c3ccc(cc3)Cl

InChi [?]:

InChI=1/C26H31ClN2O4/c1-4-5-17-33-21-13-9-18(10-14-21)23-22(24(30)19-7-11-20(27)12-8-19)25(31)26(32)29(23)16-6-15-28(2)3/h7-14,23,31H,4-6,15-17H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,22,23,2,3,19,28,32,8,10,29,31,7,11,20,18,4,9,27,30,6,13,12,25,14,15,33,21,17,26,24,16,5/E:(2,3)(7,8)(9,10)(11,12)(13,14)/rA:33cCCCCOCCCCCCCCCCONCCCNCCOCOCCCCCCCl/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;s12;d13;s14;d15;s12s15;s17;s18;s19;s20;s21;s21;s14;s13;d25;s25;s27;d28;s29;d30;d27s31;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	13.2849
Area:	755.573
Solvation:	-5.60438
Coulombic:	-56.794

Bond Count [?]

All:	35
Single:	26
Double:	9
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	470.988
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	5.3
LogP (Chemaxon):	0.82

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value