3-bromo-4-phenylpyridine;tert-butyl N-[3-(4-phenyl-3-pyridinyl)prop-2-ynyl]carbamate;tert-butyl N-prop-2-ynylcarbamate

C38H41BrN4O4 — CID 159944101

IUPAC3-bromo-4-phenylpyridine;tert-butyl N-[3-(4-phenyl-3-pyridinyl)prop-2-ynyl]carbamate;tert-butyl N-prop-2-ynylcarbamate
SMILESBrc1cnccc1-c1ccccc1.C#CCNC(=O)OC(C)(C)C.CC(C)(C)OC(=O)NCC#Cc1cnccc1-c1ccccc1
InChIInChI=1S/C19H20N2O2.C11H8BrN.C8H13NO2/c1-19(2,3)23-18(22)21-12-7-10-16-14-20-13-11-17(16)15-8-5-4-6-9-15;12-11-8-13-7-6-10(11)9-4-2-1-3-5-9;1-5-6-9-7(10)11-8(2,3)4/h4-6,8-9,11,13-14H,12H2,1-3H3,(H,21,22);1-8H;1H,6H2,2-4H3,(H,9,10)
InChIKeyOBGNRAVMBVUTQW-UHFFFAOYSA-N
MW697.67 g/mol
LogP8.28
Rot. Bonds4

About 3-bromo-4-phenylpyridine;tert-butyl N-[3-(4-phenyl-3-pyridinyl)prop-2-ynyl]carbamate;tert-butyl N-prop-2-ynylcarbamate

3-bromo-4-phenylpyridine;tert-butyl N-[3-(4-phenyl-3-pyridinyl)prop-2-ynyl]carbamate;tert-butyl N-prop-2-ynylcarbamate (PubChem CID 159944101) has the molecular formula C38H41BrN4O4 and a molecular weight of 697.67 g/mol. Its IUPAC name is 3-bromo-4-phenylpyridine;tert-butyl N-[3-(4-phenyl-3-pyridinyl)prop-2-ynyl]carbamate;tert-butyl N-prop-2-ynylcarbamate.

Molecular Properties

Compound Name3-bromo-4-phenylpyridine;tert-butyl N-[3-(4-phenyl-3-pyridinyl)prop-2-ynyl]carbamate;tert-butyl N-prop-2-ynylcarbamate
PubChem CID159944101
Molecular FormulaC38H41BrN4O4
Molecular Weight697.67 g/mol
Exact Mass696.23
IUPAC Name3-bromo-4-phenylpyridine;tert-butyl N-[3-(4-phenyl-3-pyridinyl)prop-2-ynyl]carbamate;tert-butyl N-prop-2-ynylcarbamate
SMILESBrc1cnccc1-c1ccccc1.C#CCNC(=O)OC(C)(C)C.CC(C)(C)OC(=O)NCC#Cc1cnccc1-c1ccccc1
InChIInChI=1S/C19H20N2O2.C11H8BrN.C8H13NO2/c1-19(2,3)23-18(22)21-12-7-10-16-14-20-13-11-17(16)15-8-5-4-6-9-15;12-11-8-13-7-6-10(11)9-4-2-1-3-5-9;1-5-6-9-7(10)11-8(2,3)4/h4-6,8-9,11,13-14H,12H2,1-3H3,(H,21,22);1-8H;1H,6H2,2-4H3,(H,9,10)
InChIKeyOBGNRAVMBVUTQW-UHFFFAOYSA-N
XLogP8.28
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.67
LogP ≤ 58.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-(4-bromophenyl)-4-pyridin-3-ylbutyl]carbamate
CID 15097557
tert-butyl N-[[4-(8-bromoisoquinolin-6-yl)phenyl]methyl]carbamate
CID 67402228
tert-Butyl 4-(5-bromopyridin-3-yl)benzylcarbamate
CID 68762632
tert-Butyl 3-(5-bromopyridin-3-yl)benzylcarbamate
CID 68763633
tert-butyl N-[[2-(4-bromophenyl)cyclopropyl]methyl]carbamate;tert-butyl N-[[2-(4-pyridin-4-ylphenyl)cyclopropyl]methyl]carbamate
CID 69400886
tert-butyl N-[(1R)-1-(4-bromophenyl)-4-pyridin-3-ylbutyl]carbamate
CID 70358955
Tert-butyl[3-(5-bromopyrid-2-yl)phenyl]methylcarbamate
CID 86664991
N-[2-(6-bromo-3-pyridinyl)ethyl]propan-1-amine;tert-butyl N-[2-(6-bromo-3-pyridinyl)ethyl]-N-propylcarbamate
CID 123963452
tert-Butyl[(6-bromopyridin-3-yl)(phenyl)methyl]carbamate
CID 131733138
tert-butyl N-[[4-[(E)-2-(6-bromo-3-pyridinyl)ethenyl]phenyl]methyl]carbamate
CID 144277411
tert-butyl N-[[4-[(E)-2-(2-bromo-3-pyridinyl)ethenyl]phenyl]methyl]carbamate
CID 144277450
tert-butyl N-[[4-[(E)-2-(2-bromo-4-pyridinyl)ethenyl]phenyl]methyl]carbamate
CID 144277454

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-phenylpyridine;tert-butyl N-[3-(4-phenyl-3-pyridinyl)prop-2-ynyl]carbamate;tert-butyl N-prop-2-ynylcarbamate?
The IUPAC name of 3-bromo-4-phenylpyridine;tert-butyl N-[3-(4-phenyl-3-pyridinyl)prop-2-ynyl]carbamate;tert-butyl N-prop-2-ynylcarbamate (CID 159944101) is 3-bromo-4-phenylpyridine;tert-butyl N-[3-(4-phenyl-3-pyridinyl)prop-2-ynyl]carbamate;tert-butyl N-prop-2-ynylcarbamate.
What is the SMILES notation for 3-bromo-4-phenylpyridine;tert-butyl N-[3-(4-phenyl-3-pyridinyl)prop-2-ynyl]carbamate;tert-butyl N-prop-2-ynylcarbamate?
The canonical SMILES for 3-bromo-4-phenylpyridine;tert-butyl N-[3-(4-phenyl-3-pyridinyl)prop-2-ynyl]carbamate;tert-butyl N-prop-2-ynylcarbamate is Brc1cnccc1-c1ccccc1.C#CCNC(=O)OC(C)(C)C.CC(C)(C)OC(=O)NCC#Cc1cnccc1-c1ccccc1.
What is the InChIKey of 3-bromo-4-phenylpyridine;tert-butyl N-[3-(4-phenyl-3-pyridinyl)prop-2-ynyl]carbamate;tert-butyl N-prop-2-ynylcarbamate?
The InChIKey is OBGNRAVMBVUTQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2.C11H8BrN.C8H13NO2/c1-19(2,3)23-18(22)21-12-7-10-16-14-20-13-11-17(16)15-8-5-4-6-9-15;12-11-8-13-7-6-10(11)9-4-2-1-3-5-9;1-5-6-9-7(10)11-8(2,3)4/h4-6,8-9,11,13-14H,12H2,1-3H3,(H,21,22);1-8H;1H,6H2,2-4H3,(H,9,10).
What are the key properties of 3-bromo-4-phenylpyridine;tert-butyl N-[3-(4-phenyl-3-pyridinyl)prop-2-ynyl]carbamate;tert-butyl N-prop-2-ynylcarbamate?
3-bromo-4-phenylpyridine;tert-butyl N-[3-(4-phenyl-3-pyridinyl)prop-2-ynyl]carbamate;tert-butyl N-prop-2-ynylcarbamate has a molecular weight of 697.67 g/mol, XLogP of 8.28, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-phenylpyridine;tert-butyl N-[3-(4-phenyl-3-pyridinyl)prop-2-ynyl]carbamate;tert-butyl N-prop-2-ynylcarbamate is sourced from PubChem (CID 159944101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).