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Chemical ID: 6432363

CCCCOc1ccc(cc1)C2C(=C(C(=O)N2CCCN(C)C)O)C(=O)c3ccc4c(c3)OCCO4

Chemical ID:

6432363

Name [?]:

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

SMILES [?]:

CCCCOc1ccc(cc1)C2C(=C(C(=O)N2CCCN(C)C)O)C(=O)c3ccc4c(c3)OCCO4

InChi [?]:

InChI=1/C28H34N2O6/c1-4-5-15-34-21-10-7-19(8-11-21)25-24(27(32)28(33)30(25)14-6-13-29(2)3)26(31)20-9-12-22-23(18-20)36-17-16-35-22/h7-12,18,25,32H,4-6,13-17H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,22,23,2,3,19,8,10,28,7,11,29,20,18,4,35,34,32,9,27,6,30,31,13,12,25,14,15,21,17,26,24,16,5,36,33/E:(2,3)(7,8)(10,11)/rA:36cCCCCOCCCCCCCCCCONCCCNCCOCOCCCCCCOCCO/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;s31;s33;s34;s30s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₃₄N₂O₆
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	1

ZAP Information [?]

Total:	12.1997
Area:	775.722
Solvation:	-7.19333
Coulombic:	-71.3709

Bond Count [?]

All:	39
Single:	30
Double:	9
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	494.579
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	4.29
LogP (Chemaxon):	-0.37

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