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Chemical ID: 4569414

Cc1cc(=O)oc2c1ccc(c2)OC(=O)CCCNC(=O)OCc3ccccc3

Chemical ID:

4569414

Name [?]:

(4-methyl-2-oxo-chromen-7-yl) 4-benzyloxycarbonylaminobutanoate

SMILES [?]:

Cc1cc(=O)oc2c1ccc(c2)OC(=O)CCCNC(=O)OCc3ccccc3

InChi [?]:

InChI=1/C22H21NO6/c1-15-12-21(25)29-19-13-17(9-10-18(15)19)28-20(24)8-5-11-23-22(26)27-14-16-6-3-2-4-7-16/h2-4,6-7,9-10,12-13H,5,8,11,14H2,1H3,(H,23,26)

InChi Info:

AuxInfo=1/1/N:1,27,26,28,17,25,29,16,10,9,18,3,12,23,2,24,11,8,7,14,4,20,19,15,5,21,22,13,6/E:(3,4)(6,7)/rA:29nCCCCOOCCCCCCOCOCCCNCOOCCCCCCC/rB:s1;d2;s3;d4;s4;s6;s2s7;d8;s9;d10;d7s11;s11;s13;d14;s14;s16;s17;s18;s19;d20;s20;s22;s23;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₁NO₆
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	11.9518
Area:	659.669
Solvation:	-4.53991
Coulombic:	-70.7527

Bond Count [?]

All:	31
Single:	21
Double:	10
Rotors:	10
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	395.405
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	3.48
LogP (Chemaxon):	3.84

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

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

Chemical Mix	Source	External ID	Descriptor	Value