(4-bromo-3-hydroxyphenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone

C16H20BrNO2 — CID 103874697

IUPAC(4-bromo-3-hydroxyphenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone
SMILESCC(C)(C)C1=CCN(C(=O)c2ccc(Br)c(O)c2)CC1
InChIInChI=1S/C16H20BrNO2/c1-16(2,3)12-6-8-18(9-7-12)15(20)11-4-5-13(17)14(19)10-11/h4-6,10,19H,7-9H2,1-3H3
InChIKeyJEPXMJHRTNMWPB-UHFFFAOYSA-N
MW338.25 g/mol
LogP3.97
Rot. Bonds1

About (4-bromo-3-hydroxyphenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone

(4-bromo-3-hydroxyphenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone (PubChem CID 103874697) has the molecular formula C16H20BrNO2 and a molecular weight of 338.25 g/mol. Its IUPAC name is (4-bromo-3-hydroxyphenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone.

Molecular Properties

Compound Name(4-bromo-3-hydroxyphenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone
PubChem CID103874697
Molecular FormulaC16H20BrNO2
Molecular Weight338.25 g/mol
Exact Mass337.07
IUPAC Name(4-bromo-3-hydroxyphenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone
SMILESCC(C)(C)C1=CCN(C(=O)c2ccc(Br)c(O)c2)CC1
InChIInChI=1S/C16H20BrNO2/c1-16(2,3)12-6-8-18(9-7-12)15(20)11-4-5-13(17)14(19)10-11/h4-6,10,19H,7-9H2,1-3H3
InChIKeyJEPXMJHRTNMWPB-UHFFFAOYSA-N
XLogP3.97
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3-amino-4-bromophenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 114459659
(4-amino-3-bromophenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 114460020
(3-bromophenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 113340778
(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-(2,3-dihydro-1H-indol-6-yl)methanone
CID 114459940
(5-bromo-2-methylphenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 114460092
(4-amino-3-methylphenyl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 114489265
(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-(5,6-dichloro-3-pyridinyl)methanone
CID 115776496
(4-bromo-3-hydroxyphenyl)-(1,4-thiazepan-4-yl)methanone
CID 113342626
(3-amino-4-methylphenyl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 114489206
(5-amino-2-fluorophenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 114459701
4-tert-butyl-N,N-dimethyl-3,6-dihydro-2H-pyridine-1-carboxamide
CID 115774578
(3-hydroxy-4-nitrophenyl)-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 103852419

Frequently Asked Questions

What is the IUPAC name of (4-bromo-3-hydroxyphenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
The IUPAC name of (4-bromo-3-hydroxyphenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone (CID 103874697) is (4-bromo-3-hydroxyphenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone.
What is the SMILES notation for (4-bromo-3-hydroxyphenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
The canonical SMILES for (4-bromo-3-hydroxyphenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone is CC(C)(C)C1=CCN(C(=O)c2ccc(Br)c(O)c2)CC1.
What is the InChIKey of (4-bromo-3-hydroxyphenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
The InChIKey is JEPXMJHRTNMWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO2/c1-16(2,3)12-6-8-18(9-7-12)15(20)11-4-5-13(17)14(19)10-11/h4-6,10,19H,7-9H2,1-3H3.
What are the key properties of (4-bromo-3-hydroxyphenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone?
(4-bromo-3-hydroxyphenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone has a molecular weight of 338.25 g/mol, XLogP of 3.97, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3-hydroxyphenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone is sourced from PubChem (CID 103874697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).