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

C40H60ClNO5 — CID 142310740

About 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

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 (PubChem CID 142310740) has the molecular formula C40H60ClNO5 and a molecular weight of 670.37 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-dimethylpentan-3-one;1-ethylcyclopentane-1-carboxylic acid.

Molecular Properties

• Compound Name: 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
• PubChem CID: 142310740
• Molecular Formula: C40H60ClNO5
• Molecular Weight: 670.37 g/mol
• Exact Mass: 669.42
• IUPAC Name: 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
• SMILES: CC(C)C(=O)c1cc2nc(-c3ccc(Cl)cc3)cc(C(C)(C)C)c2o1.CCC(=O)C(C)(C)C.CCC1(C(=O)O)CCCC1.CCCC
• InChI: InChI=1S/C21H22ClNO2.C8H14O2.C7H14O.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;1-2-8(7(9)10)5-3-4-6-8;1-5-6(8)7(2,3)4;1-3-4-2/h6-12H,1-5H3;2-6H2,1H3,(H,9,10);5H2,1-4H3;3-4H2,1-2H3
• InChIKey: GGEBHSBWESTRPC-UHFFFAOYSA-N
• XLogP: 12.14
• TPSA: 97.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.37
LogP ≤ 5	12.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-dimethylpentan-3-one;1-ethylcyclopentane-1-carboxylic acid?

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-dimethylpentan-3-one;1-ethylcyclopentane-1-carboxylic acid (CID 142310740) is 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.

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-dimethylpentan-3-one;1-ethylcyclopentane-1-carboxylic acid?

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-dimethylpentan-3-one;1-ethylcyclopentane-1-carboxylic acid is CC(C)C(=O)c1cc2nc(-c3ccc(Cl)cc3)cc(C(C)(C)C)c2o1.CCC(=O)C(C)(C)C.CCC1(C(=O)O)CCCC1.CCCC.

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-dimethylpentan-3-one;1-ethylcyclopentane-1-carboxylic acid?

The InChIKey is GGEBHSBWESTRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO2.C8H14O2.C7H14O.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;1-2-8(7(9)10)5-3-4-6-8;1-5-6(8)7(2,3)4;1-3-4-2/h6-12H,1-5H3;2-6H2,1H3,(H,9,10);5H2,1-4H3;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-dimethylpentan-3-one;1-ethylcyclopentane-1-carboxylic acid?

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 has a molecular weight of 670.37 g/mol, XLogP of 12.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 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-dimethylpentan-3-one;1-ethylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 142310740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).