ethyl 2-[3-bromo-4-(cyclopropylmethoxy)phenyl]-4-methylpentanoate;ethyl 2-[4-(cyclopropylmethoxy)-3-pyridin-4-ylphenyl]-4-methylpentanoate;pyridin-4-ylboronic acid

C46H60BBrN2O8 — CID 157466625

IUPACethyl 2-[3-bromo-4-(cyclopropylmethoxy)phenyl]-4-methylpentanoate;ethyl 2-[4-(cyclopropylmethoxy)-3-pyridin-4-ylphenyl]-4-methylpentanoate;pyridin-4-ylboronic acid
SMILESCCOC(=O)C(CC(C)C)c1ccc(OCC2CC2)c(-c2ccncc2)c1.CCOC(=O)C(CC(C)C)c1ccc(OCC2CC2)c(Br)c1.OB(O)c1ccncc1
InChIInChI=1S/C23H29NO3.C18H25BrO3.C5H6BNO2/c1-4-26-23(25)21(13-16(2)3)19-7-8-22(27-15-17-5-6-17)20(14-19)18-9-11-24-12-10-18;1-4-21-18(20)15(9-12(2)3)14-7-8-17(16(19)10-14)22-11-13-5-6-13;8-6(9)5-1-3-7-4-2-5/h7-12,14,16-17,21H,4-6,13,15H2,1-3H3;7-8,10,12-13,15H,4-6,9,11H2,1-3H3;1-4,8-9H
InChIKeyBUOCOVMNLCIZLV-UHFFFAOYSA-N
MW859.71 g/mol
LogP8.92
Rot. Bonds18

About ethyl 2-[3-bromo-4-(cyclopropylmethoxy)phenyl]-4-methylpentanoate;ethyl 2-[4-(cyclopropylmethoxy)-3-pyridin-4-ylphenyl]-4-methylpentanoate;pyridin-4-ylboronic acid

ethyl 2-[3-bromo-4-(cyclopropylmethoxy)phenyl]-4-methylpentanoate;ethyl 2-[4-(cyclopropylmethoxy)-3-pyridin-4-ylphenyl]-4-methylpentanoate;pyridin-4-ylboronic acid (PubChem CID 157466625) has the molecular formula C46H60BBrN2O8 and a molecular weight of 859.71 g/mol. Its IUPAC name is ethyl 2-[3-bromo-4-(cyclopropylmethoxy)phenyl]-4-methylpentanoate;ethyl 2-[4-(cyclopropylmethoxy)-3-pyridin-4-ylphenyl]-4-methylpentanoate;pyridin-4-ylboronic acid.

Molecular Properties

Compound Nameethyl 2-[3-bromo-4-(cyclopropylmethoxy)phenyl]-4-methylpentanoate;ethyl 2-[4-(cyclopropylmethoxy)-3-pyridin-4-ylphenyl]-4-methylpentanoate;pyridin-4-ylboronic acid
PubChem CID157466625
Molecular FormulaC46H60BBrN2O8
Molecular Weight859.71 g/mol
Exact Mass858.36
IUPAC Nameethyl 2-[3-bromo-4-(cyclopropylmethoxy)phenyl]-4-methylpentanoate;ethyl 2-[4-(cyclopropylmethoxy)-3-pyridin-4-ylphenyl]-4-methylpentanoate;pyridin-4-ylboronic acid
SMILESCCOC(=O)C(CC(C)C)c1ccc(OCC2CC2)c(-c2ccncc2)c1.CCOC(=O)C(CC(C)C)c1ccc(OCC2CC2)c(Br)c1.OB(O)c1ccncc1
InChIInChI=1S/C23H29NO3.C18H25BrO3.C5H6BNO2/c1-4-26-23(25)21(13-16(2)3)19-7-8-22(27-15-17-5-6-17)20(14-19)18-9-11-24-12-10-18;1-4-21-18(20)15(9-12(2)3)14-7-8-17(16(19)10-14)22-11-13-5-6-13;8-6(9)5-1-3-7-4-2-5/h7-12,14,16-17,21H,4-6,13,15H2,1-3H3;7-8,10,12-13,15H,4-6,9,11H2,1-3H3;1-4,8-9H
InChIKeyBUOCOVMNLCIZLV-UHFFFAOYSA-N
XLogP8.92
TPSA137.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.71
LogP ≤ 58.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-bromo-4-(cyclopropylmethoxy)phenyl]-4-methylpentanoate;ethyl 2-[4-(cyclopropylmethoxy)-3-pyridin-4-ylphenyl]-4-methylpentanoate;pyridin-4-ylboronic acid?
The IUPAC name of ethyl 2-[3-bromo-4-(cyclopropylmethoxy)phenyl]-4-methylpentanoate;ethyl 2-[4-(cyclopropylmethoxy)-3-pyridin-4-ylphenyl]-4-methylpentanoate;pyridin-4-ylboronic acid (CID 157466625) is ethyl 2-[3-bromo-4-(cyclopropylmethoxy)phenyl]-4-methylpentanoate;ethyl 2-[4-(cyclopropylmethoxy)-3-pyridin-4-ylphenyl]-4-methylpentanoate;pyridin-4-ylboronic acid.
What is the SMILES notation for ethyl 2-[3-bromo-4-(cyclopropylmethoxy)phenyl]-4-methylpentanoate;ethyl 2-[4-(cyclopropylmethoxy)-3-pyridin-4-ylphenyl]-4-methylpentanoate;pyridin-4-ylboronic acid?
The canonical SMILES for ethyl 2-[3-bromo-4-(cyclopropylmethoxy)phenyl]-4-methylpentanoate;ethyl 2-[4-(cyclopropylmethoxy)-3-pyridin-4-ylphenyl]-4-methylpentanoate;pyridin-4-ylboronic acid is CCOC(=O)C(CC(C)C)c1ccc(OCC2CC2)c(-c2ccncc2)c1.CCOC(=O)C(CC(C)C)c1ccc(OCC2CC2)c(Br)c1.OB(O)c1ccncc1.
What is the InChIKey of ethyl 2-[3-bromo-4-(cyclopropylmethoxy)phenyl]-4-methylpentanoate;ethyl 2-[4-(cyclopropylmethoxy)-3-pyridin-4-ylphenyl]-4-methylpentanoate;pyridin-4-ylboronic acid?
The InChIKey is BUOCOVMNLCIZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO3.C18H25BrO3.C5H6BNO2/c1-4-26-23(25)21(13-16(2)3)19-7-8-22(27-15-17-5-6-17)20(14-19)18-9-11-24-12-10-18;1-4-21-18(20)15(9-12(2)3)14-7-8-17(16(19)10-14)22-11-13-5-6-13;8-6(9)5-1-3-7-4-2-5/h7-12,14,16-17,21H,4-6,13,15H2,1-3H3;7-8,10,12-13,15H,4-6,9,11H2,1-3H3;1-4,8-9H.
What are the key properties of ethyl 2-[3-bromo-4-(cyclopropylmethoxy)phenyl]-4-methylpentanoate;ethyl 2-[4-(cyclopropylmethoxy)-3-pyridin-4-ylphenyl]-4-methylpentanoate;pyridin-4-ylboronic acid?
ethyl 2-[3-bromo-4-(cyclopropylmethoxy)phenyl]-4-methylpentanoate;ethyl 2-[4-(cyclopropylmethoxy)-3-pyridin-4-ylphenyl]-4-methylpentanoate;pyridin-4-ylboronic acid has a molecular weight of 859.71 g/mol, XLogP of 8.92, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-bromo-4-(cyclopropylmethoxy)phenyl]-4-methylpentanoate;ethyl 2-[4-(cyclopropylmethoxy)-3-pyridin-4-ylphenyl]-4-methylpentanoate;pyridin-4-ylboronic acid is sourced from PubChem (CID 157466625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).