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Chemical ID: 4887363

CCN(CC)CCN1C(C(=C(C1=O)O)C(=O)c2ccc3c(c2)OCCO3)c4ccc(cc4)C(C)C

Chemical ID:

4887363

Name [?]:

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

SMILES [?]:

CCN(CC)CCN1C(C(=C(C1=O)O)C(=O)c2ccc3c(c2)OCCO3)c4ccc(cc4)C(C)C

InChi [?]:

InChI=1/C28H34N2O5/c1-5-29(6-2)13-14-30-25(20-9-7-19(8-10-20)18(3)4)24(27(32)28(30)33)26(31)21-11-12-22-23(17-21)35-16-15-34-22/h7-12,17-18,25,32H,5-6,13-16H2,1-4H3

InChi Info:

AuxInfo=1/0/N:1,5,34,35,2,4,29,31,28,32,18,19,6,7,25,24,22,33,30,27,17,20,21,10,9,15,11,12,3,8,16,14,13,26,23/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:35cCCNCCCCNCCCCOOCOCCCCCCOCCOCCCCCCCCC/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;s30;s33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₃₄N₂O₅
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	12.2948
Area:	722.282
Solvation:	-5.76221
Coulombic:	-65.0931

Bond Count [?]

All:	38
Single:	29
Double:	9
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	478.58
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	4.92
LogP (Chemaxon):	0.83

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