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Chemical ID: 7022754

CCCCOc1ccc(cc1OC)C2C(=C(C(=O)N2CCN(C)C)O)C(=O)c3ccc(c(c3)C)OC

Chemical ID:

7022754

Name [?]:

5-(4-butoxy-3-methoxy-phenyl)-1-(2-dimethylaminoethyl)-3-hydroxy-4-(4-methoxy-3-methyl-benzoyl)-5H-pyrrol-2-one

SMILES [?]:

CCCCOc1ccc(cc1OC)C2C(=C(C(=O)N2CCN(C)C)O)C(=O)c3ccc(c(c3)C)OC

InChi [?]:

InChI=1/C28H36N2O6/c1-7-8-15-36-22-12-9-19(17-23(22)35-6)25-24(27(32)28(33)30(25)14-13-29(3)4)26(31)20-10-11-21(34-5)18(2)16-20/h9-12,16-17,25,32H,7-8,13-15H2,1-6H3

InChi Info:

AuxInfo=1/0/N:1,34,23,24,36,13,2,3,8,29,30,7,21,20,4,33,10,32,9,28,31,6,11,15,14,26,16,17,22,19,27,25,18,35,12,5/E:(3,4)/rA:36cCCCCOCCCCCCOCCCCCONCCNCCOCOCCCCCCCOC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s12;s9;s14;d15;s16;d17;s14s17;s19;s20;s21;s22;s22;s16;s15;d26;s26;s28;d29;s30;d31;d28s32;s32;s31;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₃₆N₂O₆
All Atoms:	72
Heavy Atoms:	36
Chiral Atoms:	1

ZAP Information [?]

Total:	10.4526
Area:	778.002
Solvation:	-8.99745
Coulombic:	-68.8072

Bond Count [?]

All:	38
Single:	29
Double:	9
Rotors:	12
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	496.595
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	4.1
LogP (Chemaxon):	0.61

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