2-[2-[2-[(2S)-4-hexyl-2-methyl-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid;methane

C26H35NO5 — CID 157301754

IUPAC2-[2-[2-[(2S)-4-hexyl-2-methyl-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid;methane
SMILESC.CCCCCCN1C(=O)[C@](C)(CCOc2ccccc2CC(=O)O)Oc2ccccc21
InChIInChI=1S/C25H31NO5.CH4/c1-3-4-5-10-16-26-20-12-7-9-14-22(20)31-25(2,24(26)29)15-17-30-21-13-8-6-11-19(21)18-23(27)28;/h6-9,11-14H,3-5,10,15-18H2,1-2H3,(H,27,28);1H4/t25-;/m0./s1
InChIKeyBBZFWKRPMQEDJZ-UQIIZPHYSA-N
MW441.57 g/mol
LogP5.48
Rot. Bonds11

About 2-[2-[2-[(2S)-4-hexyl-2-methyl-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid;methane

2-[2-[2-[(2S)-4-hexyl-2-methyl-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid;methane (PubChem CID 157301754) has the molecular formula C26H35NO5 and a molecular weight of 441.57 g/mol. Its IUPAC name is 2-[2-[2-[(2S)-4-hexyl-2-methyl-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid;methane.

Molecular Properties

Compound Name2-[2-[2-[(2S)-4-hexyl-2-methyl-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid;methane
PubChem CID157301754
Molecular FormulaC26H35NO5
Molecular Weight441.57 g/mol
Exact Mass441.25
IUPAC Name2-[2-[2-[(2S)-4-hexyl-2-methyl-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid;methane
SMILESC.CCCCCCN1C(=O)[C@](C)(CCOc2ccccc2CC(=O)O)Oc2ccccc21
InChIInChI=1S/C25H31NO5.CH4/c1-3-4-5-10-16-26-20-12-7-9-14-22(20)31-25(2,24(26)29)15-17-30-21-13-8-6-11-19(21)18-23(27)28;/h6-9,11-14H,3-5,10,15-18H2,1-2H3,(H,27,28);1H4/t25-;/m0./s1
InChIKeyBBZFWKRPMQEDJZ-UQIIZPHYSA-N
XLogP5.48
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.57
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-[2-[(2S)-4-hexyl-2-methyl-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid;methane with MolForge

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Related Compounds

2-[2-[2-[(2S)-4-hexyl-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid
CID 10273040
2-[2-[2-(4-hexyl-2,3-dihydro-1,4-benzoxazin-2-yl)ethoxy]phenyl]acetic acid
CID 142097405
2-[2-[2-[4-(2-hydroxyethyl)-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid
CID 11187864
2-[2-[2-(diethoxyphosphorylmethyl)phenoxy]ethyl]-4-hexyl-1,4-benzoxazin-3-one
CID 20580614
methyl 2-(2-octoxyphenyl)acetate
CID 70186261
2-[4-(3-phenoxazin-10-ylpropoxy)-1H-indol-3-yl]acetic acid
CID 68894491
1-ethyl-2-heptoxybenzene
CID 22723794
1-(2-butoxyphenyl)propan-2-one
CID 82161473
ethane;10-hexylphenoxazine
CID 143421722
methyl 2-[2-[2-(4-hexyl-3-oxo-1,4-benzoxazin-2-yl)ethoxy]phenyl]-2-oxoacetate
CID 20580627
2-[2-(3-hydroxypropoxy)phenyl]acetic acid
CID 80742548
1'-dodecylspiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 18889643

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[(2S)-4-hexyl-2-methyl-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid;methane?
The IUPAC name of 2-[2-[2-[(2S)-4-hexyl-2-methyl-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid;methane (CID 157301754) is 2-[2-[2-[(2S)-4-hexyl-2-methyl-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid;methane.
What is the SMILES notation for 2-[2-[2-[(2S)-4-hexyl-2-methyl-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid;methane?
The canonical SMILES for 2-[2-[2-[(2S)-4-hexyl-2-methyl-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid;methane is C.CCCCCCN1C(=O)[C@](C)(CCOc2ccccc2CC(=O)O)Oc2ccccc21.
What is the InChIKey of 2-[2-[2-[(2S)-4-hexyl-2-methyl-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid;methane?
The InChIKey is BBZFWKRPMQEDJZ-UQIIZPHYSA-N. The full InChI is InChI=1S/C25H31NO5.CH4/c1-3-4-5-10-16-26-20-12-7-9-14-22(20)31-25(2,24(26)29)15-17-30-21-13-8-6-11-19(21)18-23(27)28;/h6-9,11-14H,3-5,10,15-18H2,1-2H3,(H,27,28);1H4/t25-;/m0./s1.
What are the key properties of 2-[2-[2-[(2S)-4-hexyl-2-methyl-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid;methane?
2-[2-[2-[(2S)-4-hexyl-2-methyl-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid;methane has a molecular weight of 441.57 g/mol, XLogP of 5.48, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[(2S)-4-hexyl-2-methyl-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid;methane is sourced from PubChem (CID 157301754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).