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Chemical ID: 6887599

CC(C)Oc1ccc(cc1)NC(=O)C=Cc2ccc(c(c2)OC)OCc3ccc(cc3)Cl

Chemical ID:

6887599

Name [?]:

3-[4-[(4-chlorophenyl)methoxy]-3-methoxy-phenyl]-N-(4-isopropoxyphenyl)-prop-2-enamide

SMILES [?]:

CC(C)Oc1ccc(cc1)NC(=O)C=Cc2ccc(c(c2)OC)OCc3ccc(cc3)Cl

InChi [?]:

InChI=1/C26H26ClNO4/c1-18(2)32-23-12-10-22(11-13-23)28-26(29)15-7-19-6-14-24(25(16-19)30-3)31-17-20-4-8-21(27)9-5-20/h4-16,18H,17H2,1-3H3,(H,28,29)

InChi Info:

AuxInfo=1/1/N:1,3,23,27,31,17,15,28,30,7,9,6,10,18,14,21,25,2,16,26,29,8,5,19,20,12,32,11,13,22,24,4/E:(1,2)(4,5)(8,9)(10,11)(12,13)/rA:32nCCCOCCCCCCNCOCCCCCCCCOCOCCCCCCCCl/rB:s1;s2;s2;s4;s5;d6;s7;d8;d5s9;s8;s11;d12;s12;w14;s15;s16;d17;s18;d19;d16s20;s20;s22;s19;s24;s25;s26;d27;s28;d29;d26s30;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₆ClNO₄
All Atoms:	58
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	11.0412
Area:	714.463
Solvation:	-6.82034
Coulombic:	-45.0685

Bond Count [?]

All:	34
Single:	23
Double:	11
Rotors:	10
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	451.942
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	5.96
LogP (Chemaxon):	5.99

Name Annotations

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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