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Chemical ID: 6117186

Cc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)C(=O)OC)CC(C)O)O

Chemical ID:

6117186

Name [?]:

methyl 4-[4-hydroxy-1-(2-hydroxypropyl)-3-(4-methylbenzoyl)-5-oxo-2H-pyrrol-2-yl]benzoate

SMILES [?]:

Cc1ccc(cc1)C(=O)C2=C(C(=O)N(C2c3ccc(cc3)C(=O)OC)CC(C)O)O

InChi [?]:

InChI=1/C23H23NO6/c1-13-4-6-16(7-5-13)20(26)18-19(24(12-14(2)25)22(28)21(18)27)15-8-10-17(11-9-15)23(29)30-3/h4-11,14,19,25,27H,12H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,28,25,3,7,4,6,17,21,18,20,26,2,27,16,5,19,10,15,8,11,12,22,14,29,9,30,13,23,24/E:(4,5)(6,7)(8,9)(10,11)/rA:30cCCCCCCCCOCCCONCCCCCCCCOOCCCCOO/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;d10;s11;d12;s12;s10s14;s15;s16;d17;s18;d19;d16s20;s19;d22;s22;s24;s14;s26;s27;s27;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₃NO₆
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	2

ZAP Information [?]

Total:	10.8403
Area:	639.059
Solvation:	-5.13615
Coulombic:	-80.6498

Bond Count [?]

All:	32
Single:	22
Double:	10
Rotors:	7
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	409.432
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	3.32
LogP (Chemaxon):	2.21

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value