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Chemical ID: 4557895

COc1ccc(cc1OC)C2(CCOCC2)CNC(=O)C=Cc3ccccc3

Chemical ID:

4557895

Name [?]:

N-[[4-(3,4-dimethoxyphenyl)tetrahydropyran-4-yl]methyl]-3-phenyl-prop-2-enamide

SMILES [?]:

COc1ccc(cc1OC)C2(CCOCC2)CNC(=O)C=Cc3ccccc3

InChi [?]:

InChI=1/C23H27NO4/c1-26-20-10-9-19(16-21(20)27-2)23(12-14-28-15-13-23)17-24-22(25)11-8-18-6-4-3-5-7-18/h3-11,16H,12-15,17H2,1-2H3,(H,24,25)

InChi Info:

AuxInfo=1/1/N:1,10,26,25,27,24,28,22,5,4,21,12,16,13,15,7,17,23,6,3,8,19,11,18,20,2,9,14/E:(4,5)(6,7)(12,13)(14,15)/rA:28nCOCCCCCCOCCCCOCCCNCOCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s12;s13;s14;s11s15;s11;s17;s18;d19;s19;w21;s22;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₇NO₄
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	7.43487
Area:	594.946
Solvation:	-7.43878
Coulombic:	-44.6331

Bond Count [?]

All:	30
Single:	22
Double:	8
Rotors:	8
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	381.465
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	3.09
LogP (Chemaxon):	3.01

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