butane;ethane;1-ethyl-3-fluoro-2-methylbenzene;1-isoquinolin-3-yl-5,8-dimethylnon-8-en-2-one;2-methylprop-1-ene;propane

C46H78FNO — CID 143764117

IUPACbutane;ethane;1-ethyl-3-fluoro-2-methylbenzene;1-isoquinolin-3-yl-5,8-dimethylnon-8-en-2-one;2-methylprop-1-ene;propane
SMILESC=C(C)C.C=C(C)CCC(C)CCC(=O)Cc1cc2ccccc2cn1.CC.CCC.CCCC.CCCC.CCc1cccc(F)c1C
InChIInChI=1S/C20H25NO.C9H11F.C4H8.2C4H10.C3H8.C2H6/c1-15(2)8-9-16(3)10-11-20(22)13-19-12-17-6-4-5-7-18(17)14-21-19;1-3-8-5-4-6-9(10)7(8)2;1-4(2)3;2*1-3-4-2;1-3-2;1-2/h4-7,12,14,16H,1,8-11,13H2,2-3H3;4-6H,3H2,1-2H3;1H2,2-3H3;2*3-4H2,1-2H3;3H2,1-2H3;1-2H3
InChIKeyDPCBSNVCWKPQJQ-UHFFFAOYSA-N
MW680.13 g/mol
LogP15.45
Rot. Bonds11

About butane;ethane;1-ethyl-3-fluoro-2-methylbenzene;1-isoquinolin-3-yl-5,8-dimethylnon-8-en-2-one;2-methylprop-1-ene;propane

butane;ethane;1-ethyl-3-fluoro-2-methylbenzene;1-isoquinolin-3-yl-5,8-dimethylnon-8-en-2-one;2-methylprop-1-ene;propane (PubChem CID 143764117) has the molecular formula C46H78FNO and a molecular weight of 680.13 g/mol. Its IUPAC name is butane;ethane;1-ethyl-3-fluoro-2-methylbenzene;1-isoquinolin-3-yl-5,8-dimethylnon-8-en-2-one;2-methylprop-1-ene;propane.

Molecular Properties

Compound Namebutane;ethane;1-ethyl-3-fluoro-2-methylbenzene;1-isoquinolin-3-yl-5,8-dimethylnon-8-en-2-one;2-methylprop-1-ene;propane
PubChem CID143764117
Molecular FormulaC46H78FNO
Molecular Weight680.13 g/mol
Exact Mass679.61
IUPAC Namebutane;ethane;1-ethyl-3-fluoro-2-methylbenzene;1-isoquinolin-3-yl-5,8-dimethylnon-8-en-2-one;2-methylprop-1-ene;propane
SMILESC=C(C)C.C=C(C)CCC(C)CCC(=O)Cc1cc2ccccc2cn1.CC.CCC.CCCC.CCCC.CCc1cccc(F)c1C
InChIInChI=1S/C20H25NO.C9H11F.C4H8.2C4H10.C3H8.C2H6/c1-15(2)8-9-16(3)10-11-20(22)13-19-12-17-6-4-5-7-18(17)14-21-19;1-3-8-5-4-6-9(10)7(8)2;1-4(2)3;2*1-3-4-2;1-3-2;1-2/h4-7,12,14,16H,1,8-11,13H2,2-3H3;4-6H,3H2,1-2H3;1H2,2-3H3;2*3-4H2,1-2H3;3H2,1-2H3;1-2H3
InChIKeyDPCBSNVCWKPQJQ-UHFFFAOYSA-N
XLogP15.45
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.13
LogP ≤ 515.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze butane;ethane;1-ethyl-3-fluoro-2-methylbenzene;1-isoquinolin-3-yl-5,8-dimethylnon-8-en-2-one;2-methylprop-1-ene;propane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butane;ethane;1-ethyl-3-fluoro-2-methylbenzene;1-isoquinolin-3-yl-5,8-dimethylnon-8-en-2-one;2-methylprop-1-ene;propane?
The IUPAC name of butane;ethane;1-ethyl-3-fluoro-2-methylbenzene;1-isoquinolin-3-yl-5,8-dimethylnon-8-en-2-one;2-methylprop-1-ene;propane (CID 143764117) is butane;ethane;1-ethyl-3-fluoro-2-methylbenzene;1-isoquinolin-3-yl-5,8-dimethylnon-8-en-2-one;2-methylprop-1-ene;propane.
What is the SMILES notation for butane;ethane;1-ethyl-3-fluoro-2-methylbenzene;1-isoquinolin-3-yl-5,8-dimethylnon-8-en-2-one;2-methylprop-1-ene;propane?
The canonical SMILES for butane;ethane;1-ethyl-3-fluoro-2-methylbenzene;1-isoquinolin-3-yl-5,8-dimethylnon-8-en-2-one;2-methylprop-1-ene;propane is C=C(C)C.C=C(C)CCC(C)CCC(=O)Cc1cc2ccccc2cn1.CC.CCC.CCCC.CCCC.CCc1cccc(F)c1C.
What is the InChIKey of butane;ethane;1-ethyl-3-fluoro-2-methylbenzene;1-isoquinolin-3-yl-5,8-dimethylnon-8-en-2-one;2-methylprop-1-ene;propane?
The InChIKey is DPCBSNVCWKPQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO.C9H11F.C4H8.2C4H10.C3H8.C2H6/c1-15(2)8-9-16(3)10-11-20(22)13-19-12-17-6-4-5-7-18(17)14-21-19;1-3-8-5-4-6-9(10)7(8)2;1-4(2)3;2*1-3-4-2;1-3-2;1-2/h4-7,12,14,16H,1,8-11,13H2,2-3H3;4-6H,3H2,1-2H3;1H2,2-3H3;2*3-4H2,1-2H3;3H2,1-2H3;1-2H3.
What are the key properties of butane;ethane;1-ethyl-3-fluoro-2-methylbenzene;1-isoquinolin-3-yl-5,8-dimethylnon-8-en-2-one;2-methylprop-1-ene;propane?
butane;ethane;1-ethyl-3-fluoro-2-methylbenzene;1-isoquinolin-3-yl-5,8-dimethylnon-8-en-2-one;2-methylprop-1-ene;propane has a molecular weight of 680.13 g/mol, XLogP of 15.45, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butane;ethane;1-ethyl-3-fluoro-2-methylbenzene;1-isoquinolin-3-yl-5,8-dimethylnon-8-en-2-one;2-methylprop-1-ene;propane is sourced from PubChem (CID 143764117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).