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Chemical ID: 7036073

CCOc1cc(ccc1OCC=C)C2C(=C(C(=O)N2CCN3CCOCC3)O)C(=O)c4ccc(cc4)OC

Chemical ID:

7036073

Name [?]:

5-(4-allyloxy-3-ethoxy-phenyl)-3-hydroxy-4-(4-methoxybenzoyl)-1-(2-morpholinoethyl)-5H-pyrrol-2-one

SMILES [?]:

CCOc1cc(ccc1OCC=C)C2C(=C(C(=O)N2CCN3CCOCC3)O)C(=O)c4ccc(cc4)OC

InChi [?]:

InChI=1/C29H34N2O7/c1-4-16-38-23-11-8-21(19-24(23)37-5-2)26-25(27(32)20-6-9-22(35-3)10-7-20)28(33)29(34)31(26)13-12-30-14-17-36-18-15-30/h4,6-11,19,26,33H,1,5,12-18H2,2-3H3

InChi Info:

AuxInfo=1/0/N:13,1,38,12,2,32,36,7,33,35,8,21,20,23,27,11,24,26,5,31,6,34,9,4,15,14,29,16,17,22,19,30,28,18,37,25,3,10/E:(6,7)(9,10)(14,15)(17,18)/rA:38cCCOCCCCCCOCCCCCCCONCCNCCOCCOCOCCCCCCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;d12;s6;s14;d15;s16;d17;s14s17;s19;s20;s21;s22;s23;s24;s25;s22s26;s16;s15;d29;s29;s31;d32;s33;d34;d31s35;s34;s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₃₄N₂O₇
All Atoms:	72
Heavy Atoms:	38
Chiral Atoms:	1

ZAP Information [?]

Total:	9.71561
Area:	799.621
Solvation:	-10.2749
Coulombic:	-78.0403

Bond Count [?]

All:	41
Single:	31
Double:	10
Rotors:	12
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	522.59
H-Bond Donors:	1
H-Bond Acceptors:	9
XLogP:	3.17
LogP (Chemaxon):	0.77

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