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Chemical ID: 7436849

CCCCOc1ccc(cc1OC)C2C3C(C(=O)N(C3=O)c4ccc(cc4)N(=O)=O)ON2c5ccccc5

Chemical ID:

7436849

Name [?]:

8-(4-butoxy-3-methoxy-phenyl)-3-(4-nitrophenyl)-7-phenyl-6-oxa-3,7-diazabicyclo[3.3.0]octane-2,4-dione

SMILES [?]:

CCCCOc1ccc(cc1OC)C2C3C(C(=O)N(C3=O)c4ccc(cc4)N(=O)=O)ON2c5ccccc5

InChi [?]:

InChI=1/C28H27N3O7/c1-3-4-16-37-22-15-10-18(17-23(22)36-2)25-24-26(38-30(25)20-8-6-5-7-9-20)28(33)29(27(24)32)19-11-13-21(14-12-19)31(34)35/h5-15,17,24-26H,3-4,16H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,13,2,3,36,35,37,34,38,8,23,27,24,26,7,4,10,9,22,33,25,6,11,15,14,16,20,17,19,32,28,21,18,29,30,12,5,31/E:(6,7)(8,9)(11,12)(13,14)(34,35)/CRV:31.5/rA:38cCCCCOCCCCCCOCCCCCONCOCCCCCCNOOONCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s12;s9;s14;s15;s16;d17;s17;s15s19;d20;s19;s22;d23;s24;d25;d22s26;s25;d28;d28;s16;s14s31;s32;s33;d34;s35;d36;d33s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₂₇N₃O₇
All Atoms:	65
Heavy Atoms:	38
Chiral Atoms:	4

ZAP Information [?]

Total:	5.49654
Area:	732.16
Solvation:	-12.8075
Coulombic:	-57.6028

Bond Count [?]

All:	42
Single:	29
Double:	13
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	517.53
H-Bond Donors:	0
H-Bond Acceptors:	10
XLogP:	4.09
LogP (Chemaxon):	4.88

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

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Chemical Mix	Source	External ID	Descriptor	Value