butane;1-fluoro-4-methylbenzene;2-[2-(methylamino)ethyl]-4-pentyl-1,4-benzoxazin-3-one;2-methylhexane

C34H57FN2O2 — CID 144915603

IUPACbutane;1-fluoro-4-methylbenzene;2-[2-(methylamino)ethyl]-4-pentyl-1,4-benzoxazin-3-one;2-methylhexane
SMILESCCCC.CCCCC(C)C.CCCCCN1C(=O)C(CCNC)Oc2ccccc21.Cc1ccc(F)cc1
InChIInChI=1S/C16H24N2O2.C7H7F.C7H16.C4H10/c1-3-4-7-12-18-13-8-5-6-9-14(13)20-15(16(18)19)10-11-17-2;1-6-2-4-7(8)5-3-6;1-4-5-6-7(2)3;1-3-4-2/h5-6,8-9,15,17H,3-4,7,10-12H2,1-2H3;2-5H,1H3;7H,4-6H2,1-3H3;3-4H2,1-2H3
InChIKeyFAKXOULYSXRGAK-UHFFFAOYSA-N
MW544.84 g/mol
LogP9.35
Rot. Bonds11

About butane;1-fluoro-4-methylbenzene;2-[2-(methylamino)ethyl]-4-pentyl-1,4-benzoxazin-3-one;2-methylhexane

butane;1-fluoro-4-methylbenzene;2-[2-(methylamino)ethyl]-4-pentyl-1,4-benzoxazin-3-one;2-methylhexane (PubChem CID 144915603) has the molecular formula C34H57FN2O2 and a molecular weight of 544.84 g/mol. Its IUPAC name is butane;1-fluoro-4-methylbenzene;2-[2-(methylamino)ethyl]-4-pentyl-1,4-benzoxazin-3-one;2-methylhexane.

Molecular Properties

Compound Namebutane;1-fluoro-4-methylbenzene;2-[2-(methylamino)ethyl]-4-pentyl-1,4-benzoxazin-3-one;2-methylhexane
PubChem CID144915603
Molecular FormulaC34H57FN2O2
Molecular Weight544.84 g/mol
Exact Mass544.44
IUPAC Namebutane;1-fluoro-4-methylbenzene;2-[2-(methylamino)ethyl]-4-pentyl-1,4-benzoxazin-3-one;2-methylhexane
SMILESCCCC.CCCCC(C)C.CCCCCN1C(=O)C(CCNC)Oc2ccccc21.Cc1ccc(F)cc1
InChIInChI=1S/C16H24N2O2.C7H7F.C7H16.C4H10/c1-3-4-7-12-18-13-8-5-6-9-14(13)20-15(16(18)19)10-11-17-2;1-6-2-4-7(8)5-3-6;1-4-5-6-7(2)3;1-3-4-2/h5-6,8-9,15,17H,3-4,7,10-12H2,1-2H3;2-5H,1H3;7H,4-6H2,1-3H3;3-4H2,1-2H3
InChIKeyFAKXOULYSXRGAK-UHFFFAOYSA-N
XLogP9.35
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.84
LogP ≤ 59.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butane;1-fluoro-4-methylbenzene;2-[2-(methylamino)ethyl]-4-pentyl-1,4-benzoxazin-3-one;2-methylhexane?
The IUPAC name of butane;1-fluoro-4-methylbenzene;2-[2-(methylamino)ethyl]-4-pentyl-1,4-benzoxazin-3-one;2-methylhexane (CID 144915603) is butane;1-fluoro-4-methylbenzene;2-[2-(methylamino)ethyl]-4-pentyl-1,4-benzoxazin-3-one;2-methylhexane.
What is the SMILES notation for butane;1-fluoro-4-methylbenzene;2-[2-(methylamino)ethyl]-4-pentyl-1,4-benzoxazin-3-one;2-methylhexane?
The canonical SMILES for butane;1-fluoro-4-methylbenzene;2-[2-(methylamino)ethyl]-4-pentyl-1,4-benzoxazin-3-one;2-methylhexane is CCCC.CCCCC(C)C.CCCCCN1C(=O)C(CCNC)Oc2ccccc21.Cc1ccc(F)cc1.
What is the InChIKey of butane;1-fluoro-4-methylbenzene;2-[2-(methylamino)ethyl]-4-pentyl-1,4-benzoxazin-3-one;2-methylhexane?
The InChIKey is FAKXOULYSXRGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2.C7H7F.C7H16.C4H10/c1-3-4-7-12-18-13-8-5-6-9-14(13)20-15(16(18)19)10-11-17-2;1-6-2-4-7(8)5-3-6;1-4-5-6-7(2)3;1-3-4-2/h5-6,8-9,15,17H,3-4,7,10-12H2,1-2H3;2-5H,1H3;7H,4-6H2,1-3H3;3-4H2,1-2H3.
What are the key properties of butane;1-fluoro-4-methylbenzene;2-[2-(methylamino)ethyl]-4-pentyl-1,4-benzoxazin-3-one;2-methylhexane?
butane;1-fluoro-4-methylbenzene;2-[2-(methylamino)ethyl]-4-pentyl-1,4-benzoxazin-3-one;2-methylhexane has a molecular weight of 544.84 g/mol, XLogP of 9.35, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane;1-fluoro-4-methylbenzene;2-[2-(methylamino)ethyl]-4-pentyl-1,4-benzoxazin-3-one;2-methylhexane is sourced from PubChem (CID 144915603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).