4-chloro-1-ethyl-2-fluorobenzene;3,4-dimethylbenzoic acid;ethane;2-methyl-6-[1-(2-methylprop-2-enyl)piperidin-4-yl]pyridine;4-propyloxane

About 4-chloro-1-ethyl-2-fluorobenzene;3,4-dimethylbenzoic acid;ethane;2-methyl-6-[1-(2-methylprop-2-enyl)piperidin-4-yl]pyridine;4-propyloxane

4-chloro-1-ethyl-2-fluorobenzene;3,4-dimethylbenzoic acid;ethane;2-methyl-6-[1-(2-methylprop-2-enyl)piperidin-4-yl]pyridine;4-propyloxane (PubChem CID 177189968) has the molecular formula C42H62ClFN2O3 and a molecular weight of 697.42 g/mol. Its IUPAC name is 4-chloro-1-ethyl-2-fluorobenzene;3,4-dimethylbenzoic acid;ethane;2-methyl-6-[1-(2-methylprop-2-enyl)piperidin-4-yl]pyridine;4-propyloxane.

Molecular Properties

Compound Name	4-chloro-1-ethyl-2-fluorobenzene;3,4-dimethylbenzoic acid;ethane;2-methyl-6-[1-(2-methylprop-2-enyl)piperidin-4-yl]pyridine;4-propyloxane
PubChem CID	177189968
Molecular Formula	C42H62ClFN2O3
Molecular Weight	697.42 g/mol
Exact Mass	696.44
IUPAC Name	4-chloro-1-ethyl-2-fluorobenzene;3,4-dimethylbenzoic acid;ethane;2-methyl-6-[1-(2-methylprop-2-enyl)piperidin-4-yl]pyridine;4-propyloxane
SMILES	C=C(C)CN1CCC(c2cccc(C)n2)CC1.CC.CCCC1CCOCC1.CCc1ccc(Cl)cc1F.Cc1ccc(C(=O)O)cc1C
InChI	InChI=1S/C15H22N2.C9H10O2.C8H8ClF.C8H16O.C2H6/c1-12(2)11-17-9-7-14(8-10-17)15-6-4-5-13(3)16-15;1-6-3-4-8(9(10)11)5-7(6)2;1-2-6-3-4-7(9)5-8(6)10;1-2-3-8-4-6-9-7-5-8;1-2/h4-6,14H,1,7-11H2,2-3H3;3-5H,1-2H3,(H,10,11);3-5H,2H2,1H3;8H,2-7H2,1H3;1-2H3
InChIKey	LUYNIWAJKLWVFQ-UHFFFAOYSA-N
XLogP	11.43
TPSA	62.66 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	7
Heavy Atoms	49
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.42
LogP ≤ 5	11.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-ethyl-2-fluorobenzene;3,4-dimethylbenzoic acid;ethane;2-methyl-6-[1-(2-methylprop-2-enyl)piperidin-4-yl]pyridine;4-propyloxane?

The IUPAC name of 4-chloro-1-ethyl-2-fluorobenzene;3,4-dimethylbenzoic acid;ethane;2-methyl-6-[1-(2-methylprop-2-enyl)piperidin-4-yl]pyridine;4-propyloxane (CID 177189968) is 4-chloro-1-ethyl-2-fluorobenzene;3,4-dimethylbenzoic acid;ethane;2-methyl-6-[1-(2-methylprop-2-enyl)piperidin-4-yl]pyridine;4-propyloxane.

What is the SMILES notation for 4-chloro-1-ethyl-2-fluorobenzene;3,4-dimethylbenzoic acid;ethane;2-methyl-6-[1-(2-methylprop-2-enyl)piperidin-4-yl]pyridine;4-propyloxane?

The canonical SMILES for 4-chloro-1-ethyl-2-fluorobenzene;3,4-dimethylbenzoic acid;ethane;2-methyl-6-[1-(2-methylprop-2-enyl)piperidin-4-yl]pyridine;4-propyloxane is C=C(C)CN1CCC(c2cccc(C)n2)CC1.CC.CCCC1CCOCC1.CCc1ccc(Cl)cc1F.Cc1ccc(C(=O)O)cc1C.

What is the InChIKey of 4-chloro-1-ethyl-2-fluorobenzene;3,4-dimethylbenzoic acid;ethane;2-methyl-6-[1-(2-methylprop-2-enyl)piperidin-4-yl]pyridine;4-propyloxane?

The InChIKey is LUYNIWAJKLWVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2.C9H10O2.C8H8ClF.C8H16O.C2H6/c1-12(2)11-17-9-7-14(8-10-17)15-6-4-5-13(3)16-15;1-6-3-4-8(9(10)11)5-7(6)2;1-2-6-3-4-7(9)5-8(6)10;1-2-3-8-4-6-9-7-5-8;1-2/h4-6,14H,1,7-11H2,2-3H3;3-5H,1-2H3,(H,10,11);3-5H,2H2,1H3;8H,2-7H2,1H3;1-2H3.

What are the key properties of 4-chloro-1-ethyl-2-fluorobenzene;3,4-dimethylbenzoic acid;ethane;2-methyl-6-[1-(2-methylprop-2-enyl)piperidin-4-yl]pyridine;4-propyloxane?

4-chloro-1-ethyl-2-fluorobenzene;3,4-dimethylbenzoic acid;ethane;2-methyl-6-[1-(2-methylprop-2-enyl)piperidin-4-yl]pyridine;4-propyloxane has a molecular weight of 697.42 g/mol, XLogP of 11.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-1-ethyl-2-fluorobenzene;3,4-dimethylbenzoic acid;ethane;2-methyl-6-[1-(2-methylprop-2-enyl)piperidin-4-yl]pyridine;4-propyloxane is sourced from PubChem (CID 177189968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).