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Chemical ID: 7017724

CCCCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3ccc(c(c3)OCC)O)CCCN(CC)CC)O

Chemical ID:

7017724

Name [?]:

4-(3-butoxybenzoyl)-1-(3-diethylaminopropyl)-5-(3-ethoxy-4-hydroxy-phenyl)-3-hydroxy-5H-pyrrol-2-one

SMILES [?]:

CCCCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3ccc(c(c3)OCC)O)CCCN(CC)CC)O

InChi [?]:

InChI=1/C30H40N2O6/c1-5-9-18-38-23-13-10-12-22(19-23)28(34)26-27(21-14-15-24(33)25(20-21)37-8-4)32(30(36)29(26)35)17-11-16-31(6-2)7-3/h10,12-15,19-20,27,33,35H,5-9,11,16-18H2,1-4H3

InChi Info:

AuxInfo=1/0/N:1,35,37,28,2,34,36,27,3,8,31,9,7,21,22,32,30,4,11,25,20,10,6,23,24,14,19,12,15,16,33,18,29,13,38,17,26,5/E:(2,3)(6,7)/rA:38cCCCCOCCCCCCCOCCCONCCCCCCCOCCOCCCNCCCCO/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s10;d12;s12;d14;s15;d16;s16;s14s18;s19;s20;d21;s22;d23;d20s24;s24;s26;s27;s23;s18;s30;s31;s32;s33;s34;s33;s36;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₀H₄₀N₂O₆
All Atoms:	78
Heavy Atoms:	38
Chiral Atoms:	1

ZAP Information [?]

Total:	12.7477
Area:	845.078
Solvation:	-8.37927
Coulombic:	-78.3332

Bond Count [?]

All:	40
Single:	31
Double:	9
Rotors:	15
Chiral:	0
Rigid Segments:	11

Chemical Properties

Molecular Weight:	524.648
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	5.45
LogP (Chemaxon):	0.76

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