butane;1-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridin-2-yl]-2-methylpropan-1-one;2,2-dimethylpentane

C32H48ClNO2 — CID 142310936

IUPACbutane;1-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridin-2-yl]-2-methylpropan-1-one;2,2-dimethylpentane
SMILESCC(C)C(=O)c1cc2nc(-c3ccc(Cl)cc3)cc(C(C)(C)C)c2o1.CCCC.CCCC(C)(C)C
InChIInChI=1S/C21H22ClNO2.C7H16.C4H10/c1-12(2)19(24)18-11-17-20(25-18)15(21(3,4)5)10-16(23-17)13-6-8-14(22)9-7-13;1-5-6-7(2,3)4;1-3-4-2/h6-12H,1-5H3;5-6H2,1-4H3;3-4H2,1-2H3
InChIKeyNFHJMAPRPVBENR-UHFFFAOYSA-N
MW514.19 g/mol
LogP10.92
Rot. Bonds5

About butane;1-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridin-2-yl]-2-methylpropan-1-one;2,2-dimethylpentane

butane;1-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridin-2-yl]-2-methylpropan-1-one;2,2-dimethylpentane (PubChem CID 142310936) has the molecular formula C32H48ClNO2 and a molecular weight of 514.19 g/mol. Its IUPAC name is butane;1-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridin-2-yl]-2-methylpropan-1-one;2,2-dimethylpentane.

Molecular Properties

Compound Namebutane;1-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridin-2-yl]-2-methylpropan-1-one;2,2-dimethylpentane
PubChem CID142310936
Molecular FormulaC32H48ClNO2
Molecular Weight514.19 g/mol
Exact Mass513.34
IUPAC Namebutane;1-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridin-2-yl]-2-methylpropan-1-one;2,2-dimethylpentane
SMILESCC(C)C(=O)c1cc2nc(-c3ccc(Cl)cc3)cc(C(C)(C)C)c2o1.CCCC.CCCC(C)(C)C
InChIInChI=1S/C21H22ClNO2.C7H16.C4H10/c1-12(2)19(24)18-11-17-20(25-18)15(21(3,4)5)10-16(23-17)13-6-8-14(22)9-7-13;1-5-6-7(2,3)4;1-3-4-2/h6-12H,1-5H3;5-6H2,1-4H3;3-4H2,1-2H3
InChIKeyNFHJMAPRPVBENR-UHFFFAOYSA-N
XLogP10.92
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.19
LogP ≤ 510.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Launch Full Analysis

Related Compounds

1-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridin-2-yl]-2-methylpropan-1-one
CID 142311055
butane;1-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridin-2-yl]-2-methylpropan-1-one;2,2-dimethylpentan-3-one;1-ethylcyclopentane-1-carboxylic acid
CID 142310740
butane;1-[7-tert-butyl-5-(3-fluoro-4-methylphenyl)furo[3,2-b]pyridin-2-yl]-2-methylpropan-1-one;2,2-dimethylpentane;ethane;formic acid;(3Z,5Z)-2,3,4,6-tetramethylnona-1,3,5-triene
CID 142311002
1-[7-tert-butyl-5-(4-chloro-3-phosphanylphenyl)furo[3,2-b]pyridin-2-yl]-2-methylpropan-1-one;fluoro 5,5-dimethyl-3-propylhexanoate
CID 142311353
butane;1-[7-tert-butyl-5-(4,4-dimethylcyclohexyl)furo[3,2-b]pyridin-2-yl]-2-methylpropan-1-one;2-(1-cyclobutylideneethoxy)-2-methylpropanoic acid;2,2-dimethylpentane
CID 142310923
7-tert-butyl-5-(4-chloro-3-methylphenyl)furo[3,2-b]pyridine-2-carboxylic acid
CID 122573941
7-tert-butyl-5-(4-fluoro-3-methylphenyl)furo[3,2-b]pyridine-2-carboxylic acid
CID 122573980
1-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-2,2-dimethyl-1,4-diazepan-5-one
CID 134296708
butane;7-tert-butyl-5-(4-chlorophenyl)-2-(2-methylbutan-2-yl)furo[3,2-b]pyridine;2-methylbutanal;(3E)-4-methyl-3-[(propan-2-ylideneamino)methylidene]penta-1,4-dien-2-ol
CID 142311090
6-[4-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-5-fluoropyridine-2-carboxylic acid
CID 134296865
1-tert-butyl-4-[7-tert-butyl-5-(4-fluorophenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazin-2-one
CID 122573970
4-[7-tert-butyl-5-(4-methylphenyl)furo[3,2-b]pyridine-2-carbonyl]-3,3-dimethylpiperazine-1-carboxylic acid
CID 122574187

Frequently Asked Questions

What is the IUPAC name of butane;1-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridin-2-yl]-2-methylpropan-1-one;2,2-dimethylpentane?
The IUPAC name of butane;1-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridin-2-yl]-2-methylpropan-1-one;2,2-dimethylpentane (CID 142310936) is butane;1-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridin-2-yl]-2-methylpropan-1-one;2,2-dimethylpentane.
What is the SMILES notation for butane;1-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridin-2-yl]-2-methylpropan-1-one;2,2-dimethylpentane?
The canonical SMILES for butane;1-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridin-2-yl]-2-methylpropan-1-one;2,2-dimethylpentane is CC(C)C(=O)c1cc2nc(-c3ccc(Cl)cc3)cc(C(C)(C)C)c2o1.CCCC.CCCC(C)(C)C.
What is the InChIKey of butane;1-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridin-2-yl]-2-methylpropan-1-one;2,2-dimethylpentane?
The InChIKey is NFHJMAPRPVBENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO2.C7H16.C4H10/c1-12(2)19(24)18-11-17-20(25-18)15(21(3,4)5)10-16(23-17)13-6-8-14(22)9-7-13;1-5-6-7(2,3)4;1-3-4-2/h6-12H,1-5H3;5-6H2,1-4H3;3-4H2,1-2H3.
What are the key properties of butane;1-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridin-2-yl]-2-methylpropan-1-one;2,2-dimethylpentane?
butane;1-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridin-2-yl]-2-methylpropan-1-one;2,2-dimethylpentane has a molecular weight of 514.19 g/mol, XLogP of 10.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane;1-[7-tert-butyl-5-(4-chlorophenyl)furo[3,2-b]pyridin-2-yl]-2-methylpropan-1-one;2,2-dimethylpentane is sourced from PubChem (CID 142310936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).