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Chemical ID: 7034125

CCCOc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3cccc(c3)OCc4ccccc4)CCN(C)C)O

Chemical ID:

7034125

Name [?]:

5-(3-benzyloxyphenyl)-1-(2-dimethylaminoethyl)-3-hydroxy-4-(4-propoxybenzoyl)-5H-pyrrol-2-one

SMILES [?]:

CCCOc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3cccc(c3)OCc4ccccc4)CCN(C)C)O

InChi [?]:

InChI=1/C31H34N2O5/c1-4-19-37-25-15-13-23(14-16-25)29(34)27-28(33(18-17-32(2)3)31(36)30(27)35)24-11-8-12-26(20-24)38-21-22-9-6-5-7-10-22/h5-16,20,28,35H,4,17-19,21H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,36,37,2,30,29,31,21,28,32,20,22,7,9,6,10,34,33,3,24,26,27,8,19,5,23,13,18,11,14,15,35,17,12,38,16,4,25/E:(2,3)(6,7)(9,10)(13,14)(15,16)/rA:38cCCCOCCCCCCCOCCCONCCCCCCCOCCCCCCCCCNCCO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;d13;s14;d15;s15;s13s17;s18;s19;d20;s21;d22;d19s23;s23;s25;s26;s27;d28;s29;d30;d27s31;s17;s33;s34;s35;s35;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₁H₃₄N₂O₅
All Atoms:	72
Heavy Atoms:	38
Chiral Atoms:	1

ZAP Information [?]

Total:	13.5876
Area:	815.345
Solvation:	-6.79598
Coulombic:	-65.1413

Bond Count [?]

All:	41
Single:	29
Double:	12
Rotors:	12
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	514.612
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	5.37
LogP (Chemaxon):	1.77

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