butane;ethene;3-(4-ethylphenyl)-2-methyl-2,5-dihydrofuran;5-fluoro-2-methylidene-1,3-dihydroindole;propane;prop-1-yne

C42H70FNO — CID 143517822

IUPACbutane;ethene;3-(4-ethylphenyl)-2-methyl-2,5-dihydrofuran;5-fluoro-2-methylidene-1,3-dihydroindole;propane;prop-1-yne
SMILESC#CC.C=C.C=C1Cc2cc(F)ccc2N1.CCC.CCCC.CCCC.CCCC.CCc1ccc(C2=CCOC2C)cc1
InChIInChI=1S/C13H16O.C9H8FN.3C4H10.C3H8.C3H4.C2H4/c1-3-11-4-6-12(7-5-11)13-8-9-14-10(13)2;1-6-4-7-5-8(10)2-3-9(7)11-6;3*1-3-4-2;2*1-3-2;1-2/h4-8,10H,3,9H2,1-2H3;2-3,5,11H,1,4H2;3*3-4H2,1-2H3;3H2,1-2H3;1H,2H3;1-2H2
InChIKeyCBMKCTWCQKXTLA-UHFFFAOYSA-N
MW624.03 g/mol
LogP13.64
Rot. Bonds5

About butane;ethene;3-(4-ethylphenyl)-2-methyl-2,5-dihydrofuran;5-fluoro-2-methylidene-1,3-dihydroindole;propane;prop-1-yne

butane;ethene;3-(4-ethylphenyl)-2-methyl-2,5-dihydrofuran;5-fluoro-2-methylidene-1,3-dihydroindole;propane;prop-1-yne (PubChem CID 143517822) has the molecular formula C42H70FNO and a molecular weight of 624.03 g/mol. Its IUPAC name is butane;ethene;3-(4-ethylphenyl)-2-methyl-2,5-dihydrofuran;5-fluoro-2-methylidene-1,3-dihydroindole;propane;prop-1-yne.

Molecular Properties

Compound Namebutane;ethene;3-(4-ethylphenyl)-2-methyl-2,5-dihydrofuran;5-fluoro-2-methylidene-1,3-dihydroindole;propane;prop-1-yne
PubChem CID143517822
Molecular FormulaC42H70FNO
Molecular Weight624.03 g/mol
Exact Mass623.54
IUPAC Namebutane;ethene;3-(4-ethylphenyl)-2-methyl-2,5-dihydrofuran;5-fluoro-2-methylidene-1,3-dihydroindole;propane;prop-1-yne
SMILESC#CC.C=C.C=C1Cc2cc(F)ccc2N1.CCC.CCCC.CCCC.CCCC.CCc1ccc(C2=CCOC2C)cc1
InChIInChI=1S/C13H16O.C9H8FN.3C4H10.C3H8.C3H4.C2H4/c1-3-11-4-6-12(7-5-11)13-8-9-14-10(13)2;1-6-4-7-5-8(10)2-3-9(7)11-6;3*1-3-4-2;2*1-3-2;1-2/h4-8,10H,3,9H2,1-2H3;2-3,5,11H,1,4H2;3*3-4H2,1-2H3;3H2,1-2H3;1H,2H3;1-2H2
InChIKeyCBMKCTWCQKXTLA-UHFFFAOYSA-N
XLogP13.64
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.03
LogP ≤ 513.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butane;ethene;3-(4-ethylphenyl)-2-methyl-2,5-dihydrofuran;5-fluoro-2-methylidene-1,3-dihydroindole;propane;prop-1-yne?
The IUPAC name of butane;ethene;3-(4-ethylphenyl)-2-methyl-2,5-dihydrofuran;5-fluoro-2-methylidene-1,3-dihydroindole;propane;prop-1-yne (CID 143517822) is butane;ethene;3-(4-ethylphenyl)-2-methyl-2,5-dihydrofuran;5-fluoro-2-methylidene-1,3-dihydroindole;propane;prop-1-yne.
What is the SMILES notation for butane;ethene;3-(4-ethylphenyl)-2-methyl-2,5-dihydrofuran;5-fluoro-2-methylidene-1,3-dihydroindole;propane;prop-1-yne?
The canonical SMILES for butane;ethene;3-(4-ethylphenyl)-2-methyl-2,5-dihydrofuran;5-fluoro-2-methylidene-1,3-dihydroindole;propane;prop-1-yne is C#CC.C=C.C=C1Cc2cc(F)ccc2N1.CCC.CCCC.CCCC.CCCC.CCc1ccc(C2=CCOC2C)cc1.
What is the InChIKey of butane;ethene;3-(4-ethylphenyl)-2-methyl-2,5-dihydrofuran;5-fluoro-2-methylidene-1,3-dihydroindole;propane;prop-1-yne?
The InChIKey is CBMKCTWCQKXTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O.C9H8FN.3C4H10.C3H8.C3H4.C2H4/c1-3-11-4-6-12(7-5-11)13-8-9-14-10(13)2;1-6-4-7-5-8(10)2-3-9(7)11-6;3*1-3-4-2;2*1-3-2;1-2/h4-8,10H,3,9H2,1-2H3;2-3,5,11H,1,4H2;3*3-4H2,1-2H3;3H2,1-2H3;1H,2H3;1-2H2.
What are the key properties of butane;ethene;3-(4-ethylphenyl)-2-methyl-2,5-dihydrofuran;5-fluoro-2-methylidene-1,3-dihydroindole;propane;prop-1-yne?
butane;ethene;3-(4-ethylphenyl)-2-methyl-2,5-dihydrofuran;5-fluoro-2-methylidene-1,3-dihydroindole;propane;prop-1-yne has a molecular weight of 624.03 g/mol, XLogP of 13.64, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butane;ethene;3-(4-ethylphenyl)-2-methyl-2,5-dihydrofuran;5-fluoro-2-methylidene-1,3-dihydroindole;propane;prop-1-yne is sourced from PubChem (CID 143517822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).