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Chemical ID: 4875026

CCCCOc1ccc(cc1OC)C2C(=C(C(=O)N2Cc3ccccc3)O)C(=O)c4ccc5c(c4)OCCO5

Chemical ID:

4875026

Name [?]:

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

SMILES [?]:

CCCCOc1ccc(cc1OC)C2C(=C(C(=O)N2Cc3ccccc3)O)C(=O)c4ccc5c(c4)OCCO5

InChi [?]:

InChI=1/C31H31NO7/c1-3-4-14-37-23-12-10-21(17-25(23)36-2)28-27(29(33)22-11-13-24-26(18-22)39-16-15-38-24)30(34)31(35)32(28)19-20-8-6-5-7-9-20/h5-13,17-18,28,34H,3-4,14-16,19H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,13,2,3,24,23,25,22,26,8,31,7,32,4,38,37,10,35,20,21,9,30,6,33,11,34,15,14,28,16,17,19,29,27,18,12,5,39,36/E:(6,7)(8,9)/rA:39cCCCCOCCCCCCOCCCCCONCCCCCCCOCOCCCCCCOCCO/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s12;s9;s14;d15;s16;d17;s14s17;s19;s20;s21;d22;s23;d24;d21s25;s16;s15;d28;s28;s30;d31;s32;d33;d30s34;s34;s36;s37;s33s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₃₁H₃₁NO₇
All Atoms:	39
Heavy Atoms:	39
Chiral Atoms:	1

ZAP Information [?]

Total:	10.4044
Area:	782.722
Solvation:	-9.16362
Coulombic:	-74.3158

Bond Count [?]

All:	43
Single:	31
Double:	12
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	529.58
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	5.44
LogP (Chemaxon):	4.02

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value