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Chemical ID: 4855275

CCCOc1cccc(c1)C2C(=C(C(=O)N2CCCN(C)C)O)C(=O)c3ccc4c(c3)OCCO4

Chemical ID:

4855275

Name [?]:

1-(3-dimethylaminopropyl)-4-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-ylcarbonyl)-3-hydroxy-5-(3-propoxyphenyl)-5H-pyrrol-2-one

SMILES [?]:

CCCOc1cccc(c1)C2C(=C(C(=O)N2CCCN(C)C)O)C(=O)c3ccc4c(c3)OCCO4

InChi [?]:

InChI=1/C27H32N2O6/c1-4-13-33-20-8-5-7-18(16-20)24-23(26(31)27(32)29(24)12-6-11-28(2)3)25(30)19-9-10-21-22(17-19)35-15-14-34-21/h5,7-10,16-17,24,31H,4,6,11-15H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,21,22,2,7,18,8,6,27,28,19,17,3,34,33,10,31,9,26,5,29,30,12,11,24,13,14,20,16,25,23,15,4,35,32/E:(2,3)/rA:35cCCCOCCCCCCCCCCONCCCNCCOCOCCCCCCOCCO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s9;s11;d12;s13;d14;s11s14;s16;s17;s18;s19;s20;s20;s13;s12;d24;s24;s26;d27;s28;d29;d26s30;s30;s32;s33;s29s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₂N₂O₆
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	11.6276
Area:	750.216
Solvation:	-7.12779
Coulombic:	-71.1139

Bond Count [?]

All:	38
Single:	29
Double:	9
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	480.553
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	3.73
LogP (Chemaxon):	-0.76

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value