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Chemical ID: 7037981

Cc1cccc(c1)C(=O)NC(c2ccc(c(c2)OC)OC(C)C)NC(=O)c3cccc(c3)C

Chemical ID:

7037981

Name [?]:

N-[(4-isopropoxy-3-methoxy-phenyl)-(3-methylbenzoyl)amino-methyl]-3-methyl-benzamide

SMILES [?]:

Cc1cccc(c1)C(=O)NC(c2ccc(c(c2)OC)OC(C)C)NC(=O)c3cccc(c3)C

InChi [?]:

InChI=1/C27H30N2O4/c1-17(2)33-23-13-12-20(16-24(23)32-5)25(28-26(30)21-10-6-8-18(3)14-21)29-27(31)22-11-7-9-19(4)15-22/h6-17,25H,1-5H3,(H,28,30)(H,29,31)

InChi Info:

AuxInfo=1/1/N:22,23,1,33,19,4,29,3,30,5,28,13,14,7,32,17,21,2,31,12,6,27,15,16,11,8,25,10,24,9,26,18,20/E:(1,2)(3,4)(6,7)(8,9)(10,11)(14,15)(18,19)(21,22)(26,27)(28,29)(30,31)/gE:(1,2)/rA:33cCCCCCCCCONCCCCCCCOCOCCCNCOCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;s10;s11;s12;d13;s14;d15;d12s16;s16;s18;s15;s20;s21;s21;s11;s24;d25;s25;s27;d28;s29;d30;d27s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₀N₂O₄
All Atoms:	63
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	11.2849
Area:	712.807
Solvation:	-6.53528
Coulombic:	-59.969

Bond Count [?]

All:	35
Single:	24
Double:	11
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	446.538
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	5.91
LogP (Chemaxon):	5.01

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value