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Chemical ID: 5420788
Chemical ID:
5420788
Name [?]:
(2,6-diisopropylphenyl)carbamoylmethyl 1,4-dihydroxynaphthalene-2-carboxylate
SMILES [?]:
CC(C)c1cccc(c1NC(=O)COC(=O)c2cc(c3ccccc3c2O)O)C(C)C
InChi [?]:
InChI=1/C25H27NO5/c1-14(2)16-10-7-11-17(15(3)4)23(16)26-22(28)13-31-25(30)20-12-21(27)18-8-5-6-9-19(18)24(20)29/h5-12,14-15,27,29H,13H2,1-4H3,(H,26,28)
InChi Info:
AuxInfo=1/1/N:1,3,30,31,22,23,6,21,24,5,7,18,13,2,29,4,8,20,25,17,19,11,9,26,15,10,28,12,27,16,14/E:(1,2,3,4)(10,11)(14,15)(16,17)/rA:31nCCCCCCCCCNCOCOCOCCCCCCCCCCOOCCC/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s9;s10;d11;s11;s13;s14;d15;s15;s17;d18;s19;s20;d21;s22;d23;d20s24;d17s25;s26;s19;s8;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H27NO5 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.2012 |
Area: | 654.282 |
Solvation: | -5.15582 |
Coulombic: | -73.758 |
Bond Count [?]
All: | 33 |
Single: | 23 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 421.486 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 6 |
XLogP: | 6.1 |
LogP (Chemaxon): | 4.85 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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