2-[2-[2-(4-hexyl-2,3-dihydro-1,4-benzoxazin-2-yl)ethoxy]phenyl]acetic acid

C24H31NO4 — CID 142097405

IUPAC2-[2-[2-(4-hexyl-2,3-dihydro-1,4-benzoxazin-2-yl)ethoxy]phenyl]acetic acid
SMILESCCCCCCN1CC(CCOc2ccccc2CC(=O)O)Oc2ccccc21
InChIInChI=1S/C24H31NO4/c1-2-3-4-9-15-25-18-20(29-23-13-8-6-11-21(23)25)14-16-28-22-12-7-5-10-19(22)17-24(26)27/h5-8,10-13,20H,2-4,9,14-18H2,1H3,(H,26,27)
InChIKeyUATMHDOBOVDOEV-UHFFFAOYSA-N
MW397.52 g/mol
LogP4.93
Rot. Bonds11

About 2-[2-[2-(4-hexyl-2,3-dihydro-1,4-benzoxazin-2-yl)ethoxy]phenyl]acetic acid

2-[2-[2-(4-hexyl-2,3-dihydro-1,4-benzoxazin-2-yl)ethoxy]phenyl]acetic acid (PubChem CID 142097405) has the molecular formula C24H31NO4 and a molecular weight of 397.52 g/mol. Its IUPAC name is 2-[2-[2-(4-hexyl-2,3-dihydro-1,4-benzoxazin-2-yl)ethoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[2-(4-hexyl-2,3-dihydro-1,4-benzoxazin-2-yl)ethoxy]phenyl]acetic acid
PubChem CID142097405
Molecular FormulaC24H31NO4
Molecular Weight397.52 g/mol
Exact Mass397.23
IUPAC Name2-[2-[2-(4-hexyl-2,3-dihydro-1,4-benzoxazin-2-yl)ethoxy]phenyl]acetic acid
SMILESCCCCCCN1CC(CCOc2ccccc2CC(=O)O)Oc2ccccc21
InChIInChI=1S/C24H31NO4/c1-2-3-4-9-15-25-18-20(29-23-13-8-6-11-21(23)25)14-16-28-22-12-7-5-10-19(22)17-24(26)27/h5-8,10-13,20H,2-4,9,14-18H2,1H3,(H,26,27)
InChIKeyUATMHDOBOVDOEV-UHFFFAOYSA-N
XLogP4.93
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-[2-[2-(4-hexyl-2,3-dihydro-1,4-benzoxazin-2-yl)ethoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[2-(4-hexyl-2,3-dihydro-1,4-benzoxazin-2-yl)ethoxy]phenyl]acetic acid (CID 142097405) is 2-[2-[2-(4-hexyl-2,3-dihydro-1,4-benzoxazin-2-yl)ethoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[2-(4-hexyl-2,3-dihydro-1,4-benzoxazin-2-yl)ethoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[2-(4-hexyl-2,3-dihydro-1,4-benzoxazin-2-yl)ethoxy]phenyl]acetic acid is CCCCCCN1CC(CCOc2ccccc2CC(=O)O)Oc2ccccc21.
What is the InChIKey of 2-[2-[2-(4-hexyl-2,3-dihydro-1,4-benzoxazin-2-yl)ethoxy]phenyl]acetic acid?
The InChIKey is UATMHDOBOVDOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO4/c1-2-3-4-9-15-25-18-20(29-23-13-8-6-11-21(23)25)14-16-28-22-12-7-5-10-19(22)17-24(26)27/h5-8,10-13,20H,2-4,9,14-18H2,1H3,(H,26,27).
What are the key properties of 2-[2-[2-(4-hexyl-2,3-dihydro-1,4-benzoxazin-2-yl)ethoxy]phenyl]acetic acid?
2-[2-[2-(4-hexyl-2,3-dihydro-1,4-benzoxazin-2-yl)ethoxy]phenyl]acetic acid has a molecular weight of 397.52 g/mol, XLogP of 4.93, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4-hexyl-2,3-dihydro-1,4-benzoxazin-2-yl)ethoxy]phenyl]acetic acid is sourced from PubChem (CID 142097405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).