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Chemical ID: 7015521

CCCCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)C(=O)OC)CCN(C)C)O

Chemical ID:

7015521

Name [?]:

methyl 4-[3-(3-butoxybenzoyl)-1-(2-dimethylaminoethyl)-4-hydroxy-5-oxo-2H-pyrrol-2-yl]benzoate

SMILES [?]:

CCCCOc1cccc(c1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)C(=O)OC)CCN(C)C)O

InChi [?]:

InChI=1/C27H32N2O6/c1-5-6-16-35-21-9-7-8-20(17-21)24(30)22-23(18-10-12-19(13-11-18)27(33)34-4)29(15-14-28(2)3)26(32)25(22)31/h7-13,17,23,31H,5-6,14-16H2,1-4H3

InChi Info:

AuxInfo=1/0/N:1,33,34,29,2,3,8,9,7,21,25,22,24,31,30,4,11,20,23,10,6,14,19,12,15,16,26,32,18,13,35,17,27,28,5/E:(2,3)(10,11)(12,13)/rA:35cCCCCOCCCCCCCOCCCONCCCCCCCCOOCCCNCCO/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;s23;d26;s26;s28;s18;s30;s31;s32;s32;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₂N₂O₆
All Atoms:	67
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	12.8667
Area:	769.834
Solvation:	-6.37918
Coulombic:	-75.7556

Bond Count [?]

All:	37
Single:	27
Double:	10
Rotors:	12
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	480.553
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	4.25
LogP (Chemaxon):	0.16

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