1-(2,4-dihydroxy-5-propylphenyl)-2-pyridin-2-ylethanone;7-hydroxy-6-propyl-3-pyridin-2-ylchromen-4-one;(4-oxo-6-propyl-3-pyridin-2-ylchromen-7-yl) acetate;4-propylbenzene-1,3-diol;2-pyridin-2-ylacetyl chloride

C68H67ClN4O13 — CID 158932186

IUPAC1-(2,4-dihydroxy-5-propylphenyl)-2-pyridin-2-ylethanone;7-hydroxy-6-propyl-3-pyridin-2-ylchromen-4-one;(4-oxo-6-propyl-3-pyridin-2-ylchromen-7-yl) acetate;4-propylbenzene-1,3-diol;2-pyridin-2-ylacetyl chloride
SMILESCCCc1cc(C(=O)Cc2ccccn2)c(O)cc1O.CCCc1cc2c(=O)c(-c3ccccn3)coc2cc1O.CCCc1cc2c(=O)c(-c3ccccn3)coc2cc1OC(C)=O.CCCc1ccc(O)cc1O.O=C(Cl)Cc1ccccn1
InChIInChI=1S/C19H17NO4.C17H15NO3.C16H17NO3.C9H12O2.C7H6ClNO/c1-3-6-13-9-14-18(10-17(13)24-12(2)21)23-11-15(19(14)22)16-7-4-5-8-20-16;1-2-5-11-8-12-16(9-15(11)19)21-10-13(17(12)20)14-6-3-4-7-18-14;1-2-5-11-8-13(16(20)10-14(11)18)15(19)9-12-6-3-4-7-17-12;1-2-3-7-4-5-8(10)6-9(7)11;8-7(10)5-6-3-1-2-4-9-6/h4-5,7-11H,3,6H2,1-2H3;3-4,6-10,19H,2,5H2,1H3;3-4,6-8,10,18,20H,2,5,9H2,1H3;4-6,10-11H,2-3H2,1H3;1-4H,5H2
InChIKeyJJEYULSTOSZFAS-UHFFFAOYSA-N
MW1183.75 g/mol
LogP13.56
Rot. Bonds16

About 1-(2,4-dihydroxy-5-propylphenyl)-2-pyridin-2-ylethanone;7-hydroxy-6-propyl-3-pyridin-2-ylchromen-4-one;(4-oxo-6-propyl-3-pyridin-2-ylchromen-7-yl) acetate;4-propylbenzene-1,3-diol;2-pyridin-2-ylacetyl chloride

1-(2,4-dihydroxy-5-propylphenyl)-2-pyridin-2-ylethanone;7-hydroxy-6-propyl-3-pyridin-2-ylchromen-4-one;(4-oxo-6-propyl-3-pyridin-2-ylchromen-7-yl) acetate;4-propylbenzene-1,3-diol;2-pyridin-2-ylacetyl chloride (PubChem CID 158932186) has the molecular formula C68H67ClN4O13 and a molecular weight of 1183.75 g/mol. Its IUPAC name is 1-(2,4-dihydroxy-5-propylphenyl)-2-pyridin-2-ylethanone;7-hydroxy-6-propyl-3-pyridin-2-ylchromen-4-one;(4-oxo-6-propyl-3-pyridin-2-ylchromen-7-yl) acetate;4-propylbenzene-1,3-diol;2-pyridin-2-ylacetyl chloride.

Molecular Properties

Compound Name1-(2,4-dihydroxy-5-propylphenyl)-2-pyridin-2-ylethanone;7-hydroxy-6-propyl-3-pyridin-2-ylchromen-4-one;(4-oxo-6-propyl-3-pyridin-2-ylchromen-7-yl) acetate;4-propylbenzene-1,3-diol;2-pyridin-2-ylacetyl chloride
PubChem CID158932186
Molecular FormulaC68H67ClN4O13
Molecular Weight1183.75 g/mol
Exact Mass1182.44
IUPAC Name1-(2,4-dihydroxy-5-propylphenyl)-2-pyridin-2-ylethanone;7-hydroxy-6-propyl-3-pyridin-2-ylchromen-4-one;(4-oxo-6-propyl-3-pyridin-2-ylchromen-7-yl) acetate;4-propylbenzene-1,3-diol;2-pyridin-2-ylacetyl chloride
SMILESCCCc1cc(C(=O)Cc2ccccn2)c(O)cc1O.CCCc1cc2c(=O)c(-c3ccccn3)coc2cc1O.CCCc1cc2c(=O)c(-c3ccccn3)coc2cc1OC(C)=O.CCCc1ccc(O)cc1O.O=C(Cl)Cc1ccccn1
InChIInChI=1S/C19H17NO4.C17H15NO3.C16H17NO3.C9H12O2.C7H6ClNO/c1-3-6-13-9-14-18(10-17(13)24-12(2)21)23-11-15(19(14)22)16-7-4-5-8-20-16;1-2-5-11-8-12-16(9-15(11)19)21-10-13(17(12)20)14-6-3-4-7-18-14;1-2-5-11-8-13(16(20)10-14(11)18)15(19)9-12-6-3-4-7-17-12;1-2-3-7-4-5-8(10)6-9(7)11;8-7(10)5-6-3-1-2-4-9-6/h4-5,7-11H,3,6H2,1-2H3;3-4,6-10,19H,2,5H2,1H3;3-4,6-8,10,18,20H,2,5,9H2,1H3;4-6,10-11H,2-3H2,1H3;1-4H,5H2
InChIKeyJJEYULSTOSZFAS-UHFFFAOYSA-N
XLogP13.56
TPSA273.57 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001183.75
LogP ≤ 513.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 1-(2,4-dihydroxy-5-propylphenyl)-2-pyridin-2-ylethanone;7-hydroxy-6-propyl-3-pyridin-2-ylchromen-4-one;(4-oxo-6-propyl-3-pyridin-2-ylchromen-7-yl) acetate;4-propylbenzene-1,3-diol;2-pyridin-2-ylacetyl chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dihydroxy-5-propylphenyl)-2-pyridin-2-ylethanone;7-hydroxy-6-propyl-3-pyridin-2-ylchromen-4-one;(4-oxo-6-propyl-3-pyridin-2-ylchromen-7-yl) acetate;4-propylbenzene-1,3-diol;2-pyridin-2-ylacetyl chloride?
The IUPAC name of 1-(2,4-dihydroxy-5-propylphenyl)-2-pyridin-2-ylethanone;7-hydroxy-6-propyl-3-pyridin-2-ylchromen-4-one;(4-oxo-6-propyl-3-pyridin-2-ylchromen-7-yl) acetate;4-propylbenzene-1,3-diol;2-pyridin-2-ylacetyl chloride (CID 158932186) is 1-(2,4-dihydroxy-5-propylphenyl)-2-pyridin-2-ylethanone;7-hydroxy-6-propyl-3-pyridin-2-ylchromen-4-one;(4-oxo-6-propyl-3-pyridin-2-ylchromen-7-yl) acetate;4-propylbenzene-1,3-diol;2-pyridin-2-ylacetyl chloride.
What is the SMILES notation for 1-(2,4-dihydroxy-5-propylphenyl)-2-pyridin-2-ylethanone;7-hydroxy-6-propyl-3-pyridin-2-ylchromen-4-one;(4-oxo-6-propyl-3-pyridin-2-ylchromen-7-yl) acetate;4-propylbenzene-1,3-diol;2-pyridin-2-ylacetyl chloride?
The canonical SMILES for 1-(2,4-dihydroxy-5-propylphenyl)-2-pyridin-2-ylethanone;7-hydroxy-6-propyl-3-pyridin-2-ylchromen-4-one;(4-oxo-6-propyl-3-pyridin-2-ylchromen-7-yl) acetate;4-propylbenzene-1,3-diol;2-pyridin-2-ylacetyl chloride is CCCc1cc(C(=O)Cc2ccccn2)c(O)cc1O.CCCc1cc2c(=O)c(-c3ccccn3)coc2cc1O.CCCc1cc2c(=O)c(-c3ccccn3)coc2cc1OC(C)=O.CCCc1ccc(O)cc1O.O=C(Cl)Cc1ccccn1.
What is the InChIKey of 1-(2,4-dihydroxy-5-propylphenyl)-2-pyridin-2-ylethanone;7-hydroxy-6-propyl-3-pyridin-2-ylchromen-4-one;(4-oxo-6-propyl-3-pyridin-2-ylchromen-7-yl) acetate;4-propylbenzene-1,3-diol;2-pyridin-2-ylacetyl chloride?
The InChIKey is JJEYULSTOSZFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4.C17H15NO3.C16H17NO3.C9H12O2.C7H6ClNO/c1-3-6-13-9-14-18(10-17(13)24-12(2)21)23-11-15(19(14)22)16-7-4-5-8-20-16;1-2-5-11-8-12-16(9-15(11)19)21-10-13(17(12)20)14-6-3-4-7-18-14;1-2-5-11-8-13(16(20)10-14(11)18)15(19)9-12-6-3-4-7-17-12;1-2-3-7-4-5-8(10)6-9(7)11;8-7(10)5-6-3-1-2-4-9-6/h4-5,7-11H,3,6H2,1-2H3;3-4,6-10,19H,2,5H2,1H3;3-4,6-8,10,18,20H,2,5,9H2,1H3;4-6,10-11H,2-3H2,1H3;1-4H,5H2.
What are the key properties of 1-(2,4-dihydroxy-5-propylphenyl)-2-pyridin-2-ylethanone;7-hydroxy-6-propyl-3-pyridin-2-ylchromen-4-one;(4-oxo-6-propyl-3-pyridin-2-ylchromen-7-yl) acetate;4-propylbenzene-1,3-diol;2-pyridin-2-ylacetyl chloride?
1-(2,4-dihydroxy-5-propylphenyl)-2-pyridin-2-ylethanone;7-hydroxy-6-propyl-3-pyridin-2-ylchromen-4-one;(4-oxo-6-propyl-3-pyridin-2-ylchromen-7-yl) acetate;4-propylbenzene-1,3-diol;2-pyridin-2-ylacetyl chloride has a molecular weight of 1183.75 g/mol, XLogP of 13.56, 16 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dihydroxy-5-propylphenyl)-2-pyridin-2-ylethanone;7-hydroxy-6-propyl-3-pyridin-2-ylchromen-4-one;(4-oxo-6-propyl-3-pyridin-2-ylchromen-7-yl) acetate;4-propylbenzene-1,3-diol;2-pyridin-2-ylacetyl chloride is sourced from PubChem (CID 158932186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).