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Chemical ID: 4857277

Cc1cccc(c1)COc2ccc(cc2)C(=O)C3=C(C(=O)N(C3c4ccc(cc4)C(=O)OC)CCCOC)O

Chemical ID:

4857277

Name [?]:

methyl 4-[4-hydroxy-1-(3-methoxypropyl)-3-[4-(m-tolylmethoxy)benzoyl]-5-oxo-2H-pyrrol-2-yl]benzoate

SMILES [?]:

Cc1cccc(c1)COc2ccc(cc2)C(=O)C3=C(C(=O)N(C3c4ccc(cc4)C(=O)OC)CCCOC)O

InChi [?]:

InChI=1/C31H31NO7/c1-20-6-4-7-21(18-20)19-39-25-14-12-23(13-15-25)28(33)26-27(22-8-10-24(11-9-22)31(36)38-3)32(16-5-17-37-2)30(35)29(26)34/h4,6-15,18,27,34H,5,16-17,19H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,38,33,4,35,3,5,25,29,26,28,12,14,11,15,34,36,7,8,2,6,24,13,27,10,18,23,16,19,20,30,22,17,39,21,31,37,32,9/E:(8,9)(10,11)(12,13)(14,15)/rA:39cCCCCCCCCOCCCCCCCOCCCONCCCCCCCCOOCCCCOCO/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;s10;d11;s12;d13;d10s14;s13;d16;s16;d18;s19;d20;s20;s18s22;s23;s24;d25;s26;d27;d24s28;s27;d30;s30;s32;s22;s34;s35;s36;s37;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	12.9107
Area:	832.468
Solvation:	-7.90101
Coulombic:	-79.1993

Bond Count [?]

All:	42
Single:	29
Double:	13
Rotors:	12
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	529.58
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	5.36
LogP (Chemaxon):	3.65

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