Chemical ID: 4569900

CCCCC(C(=O)O)NC(=O)COc1ccc2c(c(c(=O)oc2c1)Cc3ccccc3)C
Chemical ID:
4569900
Name [?]:
2-[2-(3-benzyl-4-methyl-2-oxo-chromen-7-yl)oxyacetyl]aminohexanoic acid
SMILES [?]:
CCCCC(C(=O)O)NC(=O)COc1ccc2c(c(c(=O)oc2c1)Cc3ccccc3)C
InChi [?]:
InChI=1/C25H27NO6/c1-3-4-10-21(24(28)29)26-23(27)15-31-18-11-12-19-16(2)20(25(30)32-22(19)14-18)13-17-8-6-5-7-9-17/h5-9,11-12,14,21H,3-4,10,13,15H2,1-2H3,(H,26,27)(H,28,29)
InChi Info:
AuxInfo=1/1/N:1,32,2,3,29,28,30,27,31,4,15,16,25,24,12,18,26,14,17,19,5,23,10,6,20,9,11,7,8,21,13,22/E:(6,7)(8,9)(28,29)/rA:32cCCCCCCOONCOCOCCCCCCCOOCCCCCCCCCC/rB:s1;s2;s3;s4;s5;d6;s6;s5;s9;d10;s10;s12;s13;s14;d15;s16;s17;d18;s19;d20;s20;d17s22;d14s23;s19;s25;s26;d27;s28;d29;d26s30;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C25H27NO6
All Atoms:32
Heavy Atoms:32
Chiral Atoms:1
ZAP Information [?]
Total:10.7329
Area:692.515
Solvation:-6.57999
Coulombic:-75.1705
Bond Count [?]
All:34
Single:24
Double:10
Rotors:11
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:437.485
H-Bond Donors:2
H-Bond Acceptors:6
XLogP:4.29
LogP (Chemaxon):4.67

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Experimental Annotations

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Descriptor Annotations

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