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Chemical ID: 4883507

CCN(CC)CCCN1C(C(=C(C1=O)O)C(=O)c2ccc3c(c2)OCCO3)c4cccc(c4)Cl

Chemical ID:

4883507

Name [?]:

5-(3-chlorophenyl)-1-(3-diethylaminopropyl)-4-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-ylcarbonyl)-3-hydroxy-5H-pyrrol-2-one

SMILES [?]:

CCN(CC)CCCN1C(C(=C(C1=O)O)C(=O)c2ccc3c(c2)OCCO3)c4cccc(c4)Cl

InChi [?]:

InChI=1/C26H29ClN2O5/c1-3-28(4-2)11-6-12-29-23(17-7-5-8-19(27)15-17)22(25(31)26(29)32)24(30)18-9-10-20-21(16-18)34-14-13-33-20/h5,7-10,15-16,23,31H,3-4,6,11-14H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,5,2,4,30,7,29,31,19,20,6,8,26,25,33,23,28,18,32,21,22,11,10,16,12,13,34,3,9,17,15,14,27,24/E:(1,2)(3,4)/rA:34cCCNCCCCCNCCCCOOCOCCCCCCOCCOCCCCCCCl/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;s10;d11;s9s12;d13;s12;s11;d16;s16;s18;d19;s20;d21;d18s22;s22;s24;s25;s21s26;s10;s28;d29;s30;d31;d28s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₉ClN₂O₅
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	12.1494
Area:	725.217
Solvation:	-5.98099
Coulombic:	-64.5084

Bond Count [?]

All:	37
Single:	28
Double:	9
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	484.972
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	4.5
LogP (Chemaxon):	-0.17

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