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

C49H80FNO4 — CID 142311002

IUPACbutane;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
SMILESC=C(C)/C(C)=C(C)\C=C(\C)CCC.CC.CCCC.CCCC(C)(C)C.Cc1ccc(-c2cc(C(C)(C)C)c3oc(C(=O)C(C)C)cc3n2)cc1F.O=CO
InChIInChI=1S/C22H24FNO2.C13H22.C7H16.C4H10.C2H6.CH2O2/c1-12(2)20(25)19-11-18-21(26-19)15(22(4,5)6)10-17(24-18)14-8-7-13(3)16(23)9-14;1-7-8-11(4)9-12(5)13(6)10(2)3;1-5-6-7(2,3)4;1-3-4-2;1-2;2-1-3/h7-12H,1-6H3;9H,2,7-8H2,1,3-6H3;5-6H2,1-4H3;3-4H2,1-2H3;1-2H3;1H,(H,2,3)/b;11-9-,13-12-;;;;
InChIKeyCMECZXKZEIPZLG-NHSOXFELSA-N
MW766.18 g/mol
LogP16.09
Rot. Bonds9

About 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

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 (PubChem CID 142311002) has the molecular formula C49H80FNO4 and a molecular weight of 766.18 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebutane;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
PubChem CID142311002
Molecular FormulaC49H80FNO4
Molecular Weight766.18 g/mol
Exact Mass765.61
IUPAC Namebutane;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
SMILESC=C(C)/C(C)=C(C)\C=C(\C)CCC.CC.CCCC.CCCC(C)(C)C.Cc1ccc(-c2cc(C(C)(C)C)c3oc(C(=O)C(C)C)cc3n2)cc1F.O=CO
InChIInChI=1S/C22H24FNO2.C13H22.C7H16.C4H10.C2H6.CH2O2/c1-12(2)20(25)19-11-18-21(26-19)15(22(4,5)6)10-17(24-18)14-8-7-13(3)16(23)9-14;1-7-8-11(4)9-12(5)13(6)10(2)3;1-5-6-7(2,3)4;1-3-4-2;1-2;2-1-3/h7-12H,1-6H3;9H,2,7-8H2,1,3-6H3;5-6H2,1-4H3;3-4H2,1-2H3;1-2H3;1H,(H,2,3)/b;11-9-,13-12-;;;;
InChIKeyCMECZXKZEIPZLG-NHSOXFELSA-N
XLogP16.09
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.18
LogP ≤ 516.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)/C(C)=C(C)\C=C(\C)CCC.CC.CCCC.CCCC(C)(C)C.Cc1ccc(-c2cc(C(C)(C)C)c3oc(C(=O)C(C)C)cc3n2)cc1F.O=CO.
What is the InChIKey of 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?
The InChIKey is CMECZXKZEIPZLG-NHSOXFELSA-N. The full InChI is InChI=1S/C22H24FNO2.C13H22.C7H16.C4H10.C2H6.CH2O2/c1-12(2)20(25)19-11-18-21(26-19)15(22(4,5)6)10-17(24-18)14-8-7-13(3)16(23)9-14;1-7-8-11(4)9-12(5)13(6)10(2)3;1-5-6-7(2,3)4;1-3-4-2;1-2;2-1-3/h7-12H,1-6H3;9H,2,7-8H2,1,3-6H3;5-6H2,1-4H3;3-4H2,1-2H3;1-2H3;1H,(H,2,3)/b;11-9-,13-12-;;;;.
What are the key properties of 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?
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 has a molecular weight of 766.18 g/mol, XLogP of 16.09, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142311002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).