4-chlorobutanoyl chloride;6-chloro-2-methylhexan-3-one;2-chloro-4-(2-propan-2-yloxolan-2-yl)pyridine;1-[[4-(2-hydroxyacetyl)phenyl]methyl]-4-(2-propan-2-yloxolan-2-yl)pyridin-2-one;methyl 4-[[2-oxo-4-(2-propan-2-yloxolan-2-yl)-1-pyridinyl]methyl]benzoate;4-(2-propan-2-yloxolan-2-yl)-1H-pyridin-2-one

C77H102Cl4N4O13 — CID 161012005

IUPAC4-chlorobutanoyl chloride;6-chloro-2-methylhexan-3-one;2-chloro-4-(2-propan-2-yloxolan-2-yl)pyridine;1-[[4-(2-hydroxyacetyl)phenyl]methyl]-4-(2-propan-2-yloxolan-2-yl)pyridin-2-one;methyl 4-[[2-oxo-4-(2-propan-2-yloxolan-2-yl)-1-pyridinyl]methyl]benzoate;4-(2-propan-2-yloxolan-2-yl)-1H-pyridin-2-one
SMILESCC(C)C(=O)CCCCl.CC(C)C1(c2cc[nH]c(=O)c2)CCCO1.CC(C)C1(c2ccn(Cc3ccc(C(=O)CO)cc3)c(=O)c2)CCCO1.CC(C)C1(c2ccnc(Cl)c2)CCCO1.COC(=O)c1ccc(Cn2ccc(C3(C(C)C)CCCO3)cc2=O)cc1.O=C(Cl)CCCCl
InChIInChI=1S/2C21H25NO4.C12H16ClNO.C12H17NO2.C7H13ClO.C4H6Cl2O/c1-15(2)21(10-4-12-26-21)18-9-11-22(19(23)13-18)14-16-5-7-17(8-6-16)20(24)25-3;1-15(2)21(9-3-11-26-21)18-8-10-22(20(25)12-18)13-16-4-6-17(7-5-16)19(24)14-23;1-9(2)12(5-3-7-15-12)10-4-6-14-11(13)8-10;1-9(2)12(5-3-7-15-12)10-4-6-13-11(14)8-10;1-6(2)7(9)4-3-5-8;5-3-1-2-4(6)7/h5-9,11,13,15H,4,10,12,14H2,1-3H3;4-8,10,12,15,23H,3,9,11,13-14H2,1-2H3;4,6,8-9H,3,5,7H2,1-2H3;4,6,8-9H,3,5,7H2,1-2H3,(H,13,14);6H,3-5H2,1-2H3;1-3H2
InChIKeyTXFZGJKSFYVZGY-UHFFFAOYSA-N
MW1433.49 g/mol
LogP15.51
Rot. Bonds22

About 4-chlorobutanoyl chloride;6-chloro-2-methylhexan-3-one;2-chloro-4-(2-propan-2-yloxolan-2-yl)pyridine;1-[[4-(2-hydroxyacetyl)phenyl]methyl]-4-(2-propan-2-yloxolan-2-yl)pyridin-2-one;methyl 4-[[2-oxo-4-(2-propan-2-yloxolan-2-yl)-1-pyridinyl]methyl]benzoate;4-(2-propan-2-yloxolan-2-yl)-1H-pyridin-2-one

4-chlorobutanoyl chloride;6-chloro-2-methylhexan-3-one;2-chloro-4-(2-propan-2-yloxolan-2-yl)pyridine;1-[[4-(2-hydroxyacetyl)phenyl]methyl]-4-(2-propan-2-yloxolan-2-yl)pyridin-2-one;methyl 4-[[2-oxo-4-(2-propan-2-yloxolan-2-yl)-1-pyridinyl]methyl]benzoate;4-(2-propan-2-yloxolan-2-yl)-1H-pyridin-2-one (PubChem CID 161012005) has the molecular formula C77H102Cl4N4O13 and a molecular weight of 1433.49 g/mol. Its IUPAC name is 4-chlorobutanoyl chloride;6-chloro-2-methylhexan-3-one;2-chloro-4-(2-propan-2-yloxolan-2-yl)pyridine;1-[[4-(2-hydroxyacetyl)phenyl]methyl]-4-(2-propan-2-yloxolan-2-yl)pyridin-2-one;methyl 4-[[2-oxo-4-(2-propan-2-yloxolan-2-yl)-1-pyridinyl]methyl]benzoate;4-(2-propan-2-yloxolan-2-yl)-1H-pyridin-2-one.

Molecular Properties

Compound Name4-chlorobutanoyl chloride;6-chloro-2-methylhexan-3-one;2-chloro-4-(2-propan-2-yloxolan-2-yl)pyridine;1-[[4-(2-hydroxyacetyl)phenyl]methyl]-4-(2-propan-2-yloxolan-2-yl)pyridin-2-one;methyl 4-[[2-oxo-4-(2-propan-2-yloxolan-2-yl)-1-pyridinyl]methyl]benzoate;4-(2-propan-2-yloxolan-2-yl)-1H-pyridin-2-one
PubChem CID161012005
Molecular FormulaC77H102Cl4N4O13
Molecular Weight1433.49 g/mol
Exact Mass1430.62
IUPAC Name4-chlorobutanoyl chloride;6-chloro-2-methylhexan-3-one;2-chloro-4-(2-propan-2-yloxolan-2-yl)pyridine;1-[[4-(2-hydroxyacetyl)phenyl]methyl]-4-(2-propan-2-yloxolan-2-yl)pyridin-2-one;methyl 4-[[2-oxo-4-(2-propan-2-yloxolan-2-yl)-1-pyridinyl]methyl]benzoate;4-(2-propan-2-yloxolan-2-yl)-1H-pyridin-2-one
SMILESCC(C)C(=O)CCCCl.CC(C)C1(c2cc[nH]c(=O)c2)CCCO1.CC(C)C1(c2ccn(Cc3ccc(C(=O)CO)cc3)c(=O)c2)CCCO1.CC(C)C1(c2ccnc(Cl)c2)CCCO1.COC(=O)c1ccc(Cn2ccc(C3(C(C)C)CCCO3)cc2=O)cc1.O=C(Cl)CCCCl
InChIInChI=1S/2C21H25NO4.C12H16ClNO.C12H17NO2.C7H13ClO.C4H6Cl2O/c1-15(2)21(10-4-12-26-21)18-9-11-22(19(23)13-18)14-16-5-7-17(8-6-16)20(24)25-3;1-15(2)21(9-3-11-26-21)18-8-10-22(20(25)12-18)13-16-4-6-17(7-5-16)19(24)14-23;1-9(2)12(5-3-7-15-12)10-4-6-14-11(13)8-10;1-9(2)12(5-3-7-15-12)10-4-6-13-11(14)8-10;1-6(2)7(9)4-3-5-8;5-3-1-2-4(6)7/h5-9,11,13,15H,4,10,12,14H2,1-3H3;4-8,10,12,15,23H,3,9,11,13-14H2,1-2H3;4,6,8-9H,3,5,7H2,1-2H3;4,6,8-9H,3,5,7H2,1-2H3,(H,13,14);6H,3-5H2,1-2H3;1-3H2
InChIKeyTXFZGJKSFYVZGY-UHFFFAOYSA-N
XLogP15.51
TPSA224.41 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001433.49
LogP ≤ 515.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 4-chlorobutanoyl chloride;6-chloro-2-methylhexan-3-one;2-chloro-4-(2-propan-2-yloxolan-2-yl)pyridine;1-[[4-(2-hydroxyacetyl)phenyl]methyl]-4-(2-propan-2-yloxolan-2-yl)pyridin-2-one;methyl 4-[[2-oxo-4-(2-propan-2-yloxolan-2-yl)-1-pyridinyl]methyl]benzoate;4-(2-propan-2-yloxolan-2-yl)-1H-pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chlorobutanoyl chloride;6-chloro-2-methylhexan-3-one;2-chloro-4-(2-propan-2-yloxolan-2-yl)pyridine;1-[[4-(2-hydroxyacetyl)phenyl]methyl]-4-(2-propan-2-yloxolan-2-yl)pyridin-2-one;methyl 4-[[2-oxo-4-(2-propan-2-yloxolan-2-yl)-1-pyridinyl]methyl]benzoate;4-(2-propan-2-yloxolan-2-yl)-1H-pyridin-2-one?
The IUPAC name of 4-chlorobutanoyl chloride;6-chloro-2-methylhexan-3-one;2-chloro-4-(2-propan-2-yloxolan-2-yl)pyridine;1-[[4-(2-hydroxyacetyl)phenyl]methyl]-4-(2-propan-2-yloxolan-2-yl)pyridin-2-one;methyl 4-[[2-oxo-4-(2-propan-2-yloxolan-2-yl)-1-pyridinyl]methyl]benzoate;4-(2-propan-2-yloxolan-2-yl)-1H-pyridin-2-one (CID 161012005) is 4-chlorobutanoyl chloride;6-chloro-2-methylhexan-3-one;2-chloro-4-(2-propan-2-yloxolan-2-yl)pyridine;1-[[4-(2-hydroxyacetyl)phenyl]methyl]-4-(2-propan-2-yloxolan-2-yl)pyridin-2-one;methyl 4-[[2-oxo-4-(2-propan-2-yloxolan-2-yl)-1-pyridinyl]methyl]benzoate;4-(2-propan-2-yloxolan-2-yl)-1H-pyridin-2-one.
What is the SMILES notation for 4-chlorobutanoyl chloride;6-chloro-2-methylhexan-3-one;2-chloro-4-(2-propan-2-yloxolan-2-yl)pyridine;1-[[4-(2-hydroxyacetyl)phenyl]methyl]-4-(2-propan-2-yloxolan-2-yl)pyridin-2-one;methyl 4-[[2-oxo-4-(2-propan-2-yloxolan-2-yl)-1-pyridinyl]methyl]benzoate;4-(2-propan-2-yloxolan-2-yl)-1H-pyridin-2-one?
The canonical SMILES for 4-chlorobutanoyl chloride;6-chloro-2-methylhexan-3-one;2-chloro-4-(2-propan-2-yloxolan-2-yl)pyridine;1-[[4-(2-hydroxyacetyl)phenyl]methyl]-4-(2-propan-2-yloxolan-2-yl)pyridin-2-one;methyl 4-[[2-oxo-4-(2-propan-2-yloxolan-2-yl)-1-pyridinyl]methyl]benzoate;4-(2-propan-2-yloxolan-2-yl)-1H-pyridin-2-one is CC(C)C(=O)CCCCl.CC(C)C1(c2cc[nH]c(=O)c2)CCCO1.CC(C)C1(c2ccn(Cc3ccc(C(=O)CO)cc3)c(=O)c2)CCCO1.CC(C)C1(c2ccnc(Cl)c2)CCCO1.COC(=O)c1ccc(Cn2ccc(C3(C(C)C)CCCO3)cc2=O)cc1.O=C(Cl)CCCCl.
What is the InChIKey of 4-chlorobutanoyl chloride;6-chloro-2-methylhexan-3-one;2-chloro-4-(2-propan-2-yloxolan-2-yl)pyridine;1-[[4-(2-hydroxyacetyl)phenyl]methyl]-4-(2-propan-2-yloxolan-2-yl)pyridin-2-one;methyl 4-[[2-oxo-4-(2-propan-2-yloxolan-2-yl)-1-pyridinyl]methyl]benzoate;4-(2-propan-2-yloxolan-2-yl)-1H-pyridin-2-one?
The InChIKey is TXFZGJKSFYVZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H25NO4.C12H16ClNO.C12H17NO2.C7H13ClO.C4H6Cl2O/c1-15(2)21(10-4-12-26-21)18-9-11-22(19(23)13-18)14-16-5-7-17(8-6-16)20(24)25-3;1-15(2)21(9-3-11-26-21)18-8-10-22(20(25)12-18)13-16-4-6-17(7-5-16)19(24)14-23;1-9(2)12(5-3-7-15-12)10-4-6-14-11(13)8-10;1-9(2)12(5-3-7-15-12)10-4-6-13-11(14)8-10;1-6(2)7(9)4-3-5-8;5-3-1-2-4(6)7/h5-9,11,13,15H,4,10,12,14H2,1-3H3;4-8,10,12,15,23H,3,9,11,13-14H2,1-2H3;4,6,8-9H,3,5,7H2,1-2H3;4,6,8-9H,3,5,7H2,1-2H3,(H,13,14);6H,3-5H2,1-2H3;1-3H2.
What are the key properties of 4-chlorobutanoyl chloride;6-chloro-2-methylhexan-3-one;2-chloro-4-(2-propan-2-yloxolan-2-yl)pyridine;1-[[4-(2-hydroxyacetyl)phenyl]methyl]-4-(2-propan-2-yloxolan-2-yl)pyridin-2-one;methyl 4-[[2-oxo-4-(2-propan-2-yloxolan-2-yl)-1-pyridinyl]methyl]benzoate;4-(2-propan-2-yloxolan-2-yl)-1H-pyridin-2-one?
4-chlorobutanoyl chloride;6-chloro-2-methylhexan-3-one;2-chloro-4-(2-propan-2-yloxolan-2-yl)pyridine;1-[[4-(2-hydroxyacetyl)phenyl]methyl]-4-(2-propan-2-yloxolan-2-yl)pyridin-2-one;methyl 4-[[2-oxo-4-(2-propan-2-yloxolan-2-yl)-1-pyridinyl]methyl]benzoate;4-(2-propan-2-yloxolan-2-yl)-1H-pyridin-2-one has a molecular weight of 1433.49 g/mol, XLogP of 15.51, 22 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorobutanoyl chloride;6-chloro-2-methylhexan-3-one;2-chloro-4-(2-propan-2-yloxolan-2-yl)pyridine;1-[[4-(2-hydroxyacetyl)phenyl]methyl]-4-(2-propan-2-yloxolan-2-yl)pyridin-2-one;methyl 4-[[2-oxo-4-(2-propan-2-yloxolan-2-yl)-1-pyridinyl]methyl]benzoate;4-(2-propan-2-yloxolan-2-yl)-1H-pyridin-2-one is sourced from PubChem (CID 161012005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).