2-chloropyridine;ethyl 2-(4-bromophenyl)acetate;ethyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate;2-(4-pyridin-2-ylphenyl)acetic acid;4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C50H62B2BrClN2O10 — CID 159130824

IUPAC2-chloropyridine;ethyl 2-(4-bromophenyl)acetate;ethyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate;2-(4-pyridin-2-ylphenyl)acetic acid;4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OBOC1(C)C.CCOC(=O)Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.CCOC(=O)Cc1ccc(Br)cc1.Clc1ccccn1.O=C(O)Cc1ccc(-c2ccccn2)cc1
InChIInChI=1S/C16H23BO4.C13H11NO2.C10H11BrO2.C6H13BO2.C5H4ClN/c1-6-19-14(18)11-12-7-9-13(10-8-12)17-20-15(2,3)16(4,5)21-17;15-13(16)9-10-4-6-11(7-5-10)12-3-1-2-8-14-12;1-2-13-10(12)7-8-3-5-9(11)6-4-8;1-5(2)6(3,4)9-7-8-5;6-5-3-1-2-4-7-5/h7-10H,6,11H2,1-5H3;1-8H,9H2,(H,15,16);3-6H,2,7H2,1H3;7H,1-4H3;1-4H
InChIKeyKGWGEYVBHFEROP-UHFFFAOYSA-N
MW988.03 g/mol
LogP9.61
Rot. Bonds10

About 2-chloropyridine;ethyl 2-(4-bromophenyl)acetate;ethyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate;2-(4-pyridin-2-ylphenyl)acetic acid;4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-chloropyridine;ethyl 2-(4-bromophenyl)acetate;ethyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate;2-(4-pyridin-2-ylphenyl)acetic acid;4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 159130824) has the molecular formula C50H62B2BrClN2O10 and a molecular weight of 988.03 g/mol. Its IUPAC name is 2-chloropyridine;ethyl 2-(4-bromophenyl)acetate;ethyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate;2-(4-pyridin-2-ylphenyl)acetic acid;4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-chloropyridine;ethyl 2-(4-bromophenyl)acetate;ethyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate;2-(4-pyridin-2-ylphenyl)acetic acid;4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID159130824
Molecular FormulaC50H62B2BrClN2O10
Molecular Weight988.03 g/mol
Exact Mass986.35
IUPAC Name2-chloropyridine;ethyl 2-(4-bromophenyl)acetate;ethyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate;2-(4-pyridin-2-ylphenyl)acetic acid;4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OBOC1(C)C.CCOC(=O)Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.CCOC(=O)Cc1ccc(Br)cc1.Clc1ccccn1.O=C(O)Cc1ccc(-c2ccccn2)cc1
InChIInChI=1S/C16H23BO4.C13H11NO2.C10H11BrO2.C6H13BO2.C5H4ClN/c1-6-19-14(18)11-12-7-9-13(10-8-12)17-20-15(2,3)16(4,5)21-17;15-13(16)9-10-4-6-11(7-5-10)12-3-1-2-8-14-12;1-2-13-10(12)7-8-3-5-9(11)6-4-8;1-5(2)6(3,4)9-7-8-5;6-5-3-1-2-4-7-5/h7-10H,6,11H2,1-5H3;1-8H,9H2,(H,15,16);3-6H,2,7H2,1H3;7H,1-4H3;1-4H
InChIKeyKGWGEYVBHFEROP-UHFFFAOYSA-N
XLogP9.61
TPSA152.60 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500988.03
LogP ≤ 59.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-chloropyridine;ethyl 2-(4-bromophenyl)acetate;ethyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate;2-(4-pyridin-2-ylphenyl)acetic acid;4,4,5,5-tetramethyl-1,3,2-dioxaborolane with MolForge

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Related Compounds

(3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-(5-methyl-2-pyridinyl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one;(3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one;1-bromo-3-chlorobenzene;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane
CID 158198124
2-Bromopyridine;ethyl 2-(4-bromophenyl)acetate;2-(4-pyridin-2-ylphenyl)acetic acid;trimethyl(pyridin-2-yl)stannane
CID 160113335
5-Bromo-3-chloro-2-methylpyridine;4-bromo-3-methylbenzoic acid;tert-butyl 4-bromo-3-methylbenzoate;tert-butyl 4-(5-chloro-6-methyl-3-pyridinyl)-3-methylbenzoate;tert-butyl 3-methyl-4-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzoate;tert-butyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 161159928
2-Methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]propan-1-ol;propan-2-yl 2-[4-(5-bromo-3-pyridinyl)-3-chlorophenyl]acetate;propan-2-yl 2-[3-chloro-4-[5-[2-(1-hydroxy-2-methylpropan-2-yl)-4-pyridinyl]-3-pyridinyl]phenyl]acetate
CID 161989962

Frequently Asked Questions

What is the IUPAC name of 2-chloropyridine;ethyl 2-(4-bromophenyl)acetate;ethyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate;2-(4-pyridin-2-ylphenyl)acetic acid;4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-chloropyridine;ethyl 2-(4-bromophenyl)acetate;ethyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate;2-(4-pyridin-2-ylphenyl)acetic acid;4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 159130824) is 2-chloropyridine;ethyl 2-(4-bromophenyl)acetate;ethyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate;2-(4-pyridin-2-ylphenyl)acetic acid;4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-chloropyridine;ethyl 2-(4-bromophenyl)acetate;ethyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate;2-(4-pyridin-2-ylphenyl)acetic acid;4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-chloropyridine;ethyl 2-(4-bromophenyl)acetate;ethyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate;2-(4-pyridin-2-ylphenyl)acetic acid;4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OBOC1(C)C.CCOC(=O)Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.CCOC(=O)Cc1ccc(Br)cc1.Clc1ccccn1.O=C(O)Cc1ccc(-c2ccccn2)cc1.
What is the InChIKey of 2-chloropyridine;ethyl 2-(4-bromophenyl)acetate;ethyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate;2-(4-pyridin-2-ylphenyl)acetic acid;4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is KGWGEYVBHFEROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BO4.C13H11NO2.C10H11BrO2.C6H13BO2.C5H4ClN/c1-6-19-14(18)11-12-7-9-13(10-8-12)17-20-15(2,3)16(4,5)21-17;15-13(16)9-10-4-6-11(7-5-10)12-3-1-2-8-14-12;1-2-13-10(12)7-8-3-5-9(11)6-4-8;1-5(2)6(3,4)9-7-8-5;6-5-3-1-2-4-7-5/h7-10H,6,11H2,1-5H3;1-8H,9H2,(H,15,16);3-6H,2,7H2,1H3;7H,1-4H3;1-4H.
What are the key properties of 2-chloropyridine;ethyl 2-(4-bromophenyl)acetate;ethyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate;2-(4-pyridin-2-ylphenyl)acetic acid;4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-chloropyridine;ethyl 2-(4-bromophenyl)acetate;ethyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate;2-(4-pyridin-2-ylphenyl)acetic acid;4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 988.03 g/mol, XLogP of 9.61, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloropyridine;ethyl 2-(4-bromophenyl)acetate;ethyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetate;2-(4-pyridin-2-ylphenyl)acetic acid;4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 159130824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).