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Chemical ID: 4572741

CC1Cc2cc(ccc2O1)C(=O)C3=C(C(=O)N(C3c4ccc(cc4)C(=O)OC)CCCOC)O

Chemical ID:

4572741

Name [?]:

methyl 4-[4-hydroxy-1-(3-methoxypropyl)-3-[(2-methyl-2,3-dihydrobenzofuran-5-yl)carbonyl]-5-oxo-2H-pyrrol-2-yl]benzoate

SMILES [?]:

CC1Cc2cc(ccc2O1)C(=O)C3=C(C(=O)N(C3c4ccc(cc4)C(=O)OC)CCCOC)O

InChi [?]:

InChI=1/C26H27NO7/c1-15-13-19-14-18(9-10-20(19)34-15)23(28)21-22(16-5-7-17(8-6-16)26(31)33-3)27(11-4-12-32-2)25(30)24(21)29/h5-10,14-15,22,29H,4,11-13H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,33,28,30,20,24,21,23,7,8,29,31,3,5,2,19,22,6,4,9,13,18,11,14,15,25,17,12,34,16,26,32,27,10/E:(5,6)(7,8)/rA:34cCCCCCCCCCOCOCCCONCCCCCCCCOOCCCCOCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s2s9;s6;d11;s11;d13;s14;d15;s15;s13s17;s18;s19;d20;s21;d22;d19s23;s22;d25;s25;s27;s17;s29;s30;s31;s32;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₇NO₇
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	2

ZAP Information [?]

Total:	10.903
Area:	728.984
Solvation:	-7.32154
Coulombic:	-77.4176

Bond Count [?]

All:	37
Single:	27
Double:	10
Rotors:	9
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	465.495
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	3.52
LogP (Chemaxon):	1.8

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