ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7496227

Chemical ID:

7496227

Name [?]:

ethyl 4-(4-isopentyloxyphenyl)amino-4-oxo-but-2-enoate

SMILES [?]:

CCOC(=O)C=CC(=O)Nc1ccc(cc1)OCCC(C)C

InChi [?]:

InChI=1/C17H23NO4/c1-4-21-17(20)10-9-16(19)18-14-5-7-15(8-6-14)22-12-11-13(2)3/h5-10,13H,4,11-12H2,1-3H3,(H,18,19)

InChi Info:

AuxInfo=1/1/N:1,21,22,2,12,16,13,15,7,6,19,18,20,11,14,8,4,10,9,5,3,17/E:(2,3)(5,6)(7,8)/rA:22nCCOCOCCCONCCCCCCOCCCCC/rB:s1;s2;s3;d4;s4;w6;s7;d8;s8;s10;s11;d12;s13;d14;d11s15;s14;s17;s18;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₂₃NO₄
All Atoms:	45
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	10.3959
Area:	567.34
Solvation:	-3.78758
Coulombic:	-47.8873

Bond Count [?]

All:	22
Single:	16
Double:	6
Rotors:	10
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	305.369
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	3.46
LogP (Chemaxon):	3.24

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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