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Chemical ID: 6016768

CC(C)N(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc3ccco3)C(=O)C=Cc4ccccc4

Chemical ID:

6016768

Name [?]:

N-[(benzo[1,3]dioxol-5-ylmethyl-(2-furylmethyl)carbamoyl)methyl]-N-isopropyl-3-phenyl-prop-2-enamide

SMILES [?]:

CC(C)N(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc3ccco3)C(=O)C=Cc4ccccc4

InChi [?]:

InChI=1/C27H28N2O5/c1-20(2)29(26(30)13-11-21-7-4-3-5-8-21)18-27(31)28(17-23-9-6-14-32-23)16-22-10-12-24-25(15-22)34-19-33-24/h3-15,20H,16-19H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,3,32,31,33,22,30,34,21,11,28,12,27,23,15,9,19,5,17,2,29,10,20,13,14,25,6,8,4,26,7,24,18,16/E:(1,2)(4,5)(7,8)/rA:34nCCCNCCONCCCCCCCOCOCCCCCOCOCCCCCCCC/rB:s1;s2;s2;s4;s5;d6;s6;s8;s9;s10;d11;s12;d13;d10s14;s14;s16;s13s17;s8;s19;d20;s21;d22;s20s23;s4;d25;s25;w27;s28;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₈N₂O₅
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	10.4734
Area:	659.868
Solvation:	-6.02334
Coulombic:	-57.9607

Bond Count [?]

All:	37
Single:	26
Double:	11
Rotors:	11
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	460.522
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	3.91
LogP (Chemaxon):	3.89

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

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

Chemical Mix	Source	External ID	Descriptor	Value