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Chemical ID: 7029767

CCN(CC)CCN1C(C(=C(C1=O)O)C(=O)c2ccc3c(c2)OCCO3)c4cccc(c4)Oc5ccccc5

Chemical ID:

7029767

Name [?]:

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

SMILES [?]:

CCN(CC)CCN1C(C(=C(C1=O)O)C(=O)c2ccc3c(c2)OCCO3)c4cccc(c4)Oc5ccccc5

InChi [?]:

InChI=1/C31H32N2O6/c1-3-32(4-2)15-16-33-28(21-9-8-12-24(19-21)39-23-10-6-5-7-11-23)27(30(35)31(33)36)29(34)22-13-14-25-26(20-22)38-18-17-37-25/h5-14,19-20,28,35H,3-4,15-18H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,5,2,4,37,36,38,29,28,35,39,30,18,19,6,7,25,24,32,22,27,17,34,31,20,21,10,9,15,11,12,3,8,16,14,13,26,23,33/E:(1,2)(3,4)(6,7)(10,11)/rA:39cCCNCCCCNCCCCOOCOCCCCCCOCCOCCCCCCOCCCCCC/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;d10;s8s11;d12;s11;s10;d15;s15;s17;d18;s19;d20;d17s21;s21;s23;s24;s20s25;s9;s27;d28;s29;d30;d27s31;s31;s33;s34;d35;s36;d37;d34s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₁H₃₂N₂O₆
All Atoms:	71
Heavy Atoms:	39
Chiral Atoms:	1

ZAP Information [?]

Total:	13.1387
Area:	793.171
Solvation:	-6.69054
Coulombic:	-72.8788

Bond Count [?]

All:	43
Single:	31
Double:	12
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	528.596
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	5.0
LogP (Chemaxon):	1.03

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value