butane;1-fluoro-4-methylbenzene;pentane;4-pentyl-2-(2-propoxyethyl)-1,4-benzoxazin-3-one

C34H56FNO3 — CID 144915638

IUPACbutane;1-fluoro-4-methylbenzene;pentane;4-pentyl-2-(2-propoxyethyl)-1,4-benzoxazin-3-one
SMILESCCCC.CCCCC.CCCCCN1C(=O)C(CCOCCC)Oc2ccccc21.Cc1ccc(F)cc1
InChIInChI=1S/C18H27NO3.C7H7F.C5H12.C4H10/c1-3-5-8-12-19-15-9-6-7-10-16(15)22-17(18(19)20)11-14-21-13-4-2;1-6-2-4-7(8)5-3-6;1-3-5-4-2;1-3-4-2/h6-7,9-10,17H,3-5,8,11-14H2,1-2H3;2-5H,1H3;3-5H2,1-2H3;3-4H2,1-2H3
InChIKeyYOUCERDMYMHIOS-UHFFFAOYSA-N
MW545.82 g/mol
LogP9.92
Rot. Bonds12

About butane;1-fluoro-4-methylbenzene;pentane;4-pentyl-2-(2-propoxyethyl)-1,4-benzoxazin-3-one

butane;1-fluoro-4-methylbenzene;pentane;4-pentyl-2-(2-propoxyethyl)-1,4-benzoxazin-3-one (PubChem CID 144915638) has the molecular formula C34H56FNO3 and a molecular weight of 545.82 g/mol. Its IUPAC name is butane;1-fluoro-4-methylbenzene;pentane;4-pentyl-2-(2-propoxyethyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Namebutane;1-fluoro-4-methylbenzene;pentane;4-pentyl-2-(2-propoxyethyl)-1,4-benzoxazin-3-one
PubChem CID144915638
Molecular FormulaC34H56FNO3
Molecular Weight545.82 g/mol
Exact Mass545.42
IUPAC Namebutane;1-fluoro-4-methylbenzene;pentane;4-pentyl-2-(2-propoxyethyl)-1,4-benzoxazin-3-one
SMILESCCCC.CCCCC.CCCCCN1C(=O)C(CCOCCC)Oc2ccccc21.Cc1ccc(F)cc1
InChIInChI=1S/C18H27NO3.C7H7F.C5H12.C4H10/c1-3-5-8-12-19-15-9-6-7-10-16(15)22-17(18(19)20)11-14-21-13-4-2;1-6-2-4-7(8)5-3-6;1-3-5-4-2;1-3-4-2/h6-7,9-10,17H,3-5,8,11-14H2,1-2H3;2-5H,1H3;3-5H2,1-2H3;3-4H2,1-2H3
InChIKeyYOUCERDMYMHIOS-UHFFFAOYSA-N
XLogP9.92
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.82
LogP ≤ 59.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze butane;1-fluoro-4-methylbenzene;pentane;4-pentyl-2-(2-propoxyethyl)-1,4-benzoxazin-3-one with MolForge

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Launch Full Analysis

Related Compounds

butane;1-fluoro-4-methylbenzene;2-[2-(methylamino)ethyl]-4-pentyl-1,4-benzoxazin-3-one;2-methylhexane
CID 144915603
4-hexyl-2-propyl-1,4-benzoxazin-3-one
CID 71156433
2-[2-[2-[(2S)-4-hexyl-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid
CID 10273040
2-[2-[2-(diethoxyphosphorylmethyl)phenoxy]ethyl]-4-hexyl-1,4-benzoxazin-3-one
CID 20580614
2-[4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-oxo-1,4-benzoxazin-2-yl]ethyl acetate
CID 58511883
methyl 2-[2-[2-(4-hexyl-3-oxo-1,4-benzoxazin-2-yl)ethoxy]phenyl]-2-oxoacetate
CID 20580627
4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-2-(2-phenoxyethyl)-1,4-benzoxazin-3-one
CID 58511904
2-[4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-oxo-1,4-benzoxazin-2-yl]ethyl benzoate
CID 58511927
2-methyl-4-pentyl-1,4-benzoxazin-3-one
CID 117007341
methyl 2-[4-[2-[4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetate
CID 70669729
2-ethyl-4-[(4-fluorophenyl)methyl]-1,4-benzoxazin-3-one
CID 4278808
2-[2-[2-[4-(2-hydroxyethyl)-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid
CID 11187864

Frequently Asked Questions

What is the IUPAC name of butane;1-fluoro-4-methylbenzene;pentane;4-pentyl-2-(2-propoxyethyl)-1,4-benzoxazin-3-one?
The IUPAC name of butane;1-fluoro-4-methylbenzene;pentane;4-pentyl-2-(2-propoxyethyl)-1,4-benzoxazin-3-one (CID 144915638) is butane;1-fluoro-4-methylbenzene;pentane;4-pentyl-2-(2-propoxyethyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for butane;1-fluoro-4-methylbenzene;pentane;4-pentyl-2-(2-propoxyethyl)-1,4-benzoxazin-3-one?
The canonical SMILES for butane;1-fluoro-4-methylbenzene;pentane;4-pentyl-2-(2-propoxyethyl)-1,4-benzoxazin-3-one is CCCC.CCCCC.CCCCCN1C(=O)C(CCOCCC)Oc2ccccc21.Cc1ccc(F)cc1.
What is the InChIKey of butane;1-fluoro-4-methylbenzene;pentane;4-pentyl-2-(2-propoxyethyl)-1,4-benzoxazin-3-one?
The InChIKey is YOUCERDMYMHIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3.C7H7F.C5H12.C4H10/c1-3-5-8-12-19-15-9-6-7-10-16(15)22-17(18(19)20)11-14-21-13-4-2;1-6-2-4-7(8)5-3-6;1-3-5-4-2;1-3-4-2/h6-7,9-10,17H,3-5,8,11-14H2,1-2H3;2-5H,1H3;3-5H2,1-2H3;3-4H2,1-2H3.
What are the key properties of butane;1-fluoro-4-methylbenzene;pentane;4-pentyl-2-(2-propoxyethyl)-1,4-benzoxazin-3-one?
butane;1-fluoro-4-methylbenzene;pentane;4-pentyl-2-(2-propoxyethyl)-1,4-benzoxazin-3-one has a molecular weight of 545.82 g/mol, XLogP of 9.92, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane;1-fluoro-4-methylbenzene;pentane;4-pentyl-2-(2-propoxyethyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 144915638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).