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

C24H29NO5 — CID 10273040

IUPAC2-[2-[2-[(2S)-4-hexyl-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid
SMILESCCCCCCN1C(=O)[C@H](CCOc2ccccc2CC(=O)O)Oc2ccccc21
InChIInChI=1S/C24H29NO5/c1-2-3-4-9-15-25-19-11-6-8-13-21(19)30-22(24(25)28)14-16-29-20-12-7-5-10-18(20)17-23(26)27/h5-8,10-13,22H,2-4,9,14-17H2,1H3,(H,26,27)/t22-/m0/s1
InChIKeyIAZPXLCQCRLWJX-QFIPXVFZSA-N
MW411.50 g/mol
LogP4.46
Rot. Bonds11

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

2-[2-[2-[(2S)-4-hexyl-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid (PubChem CID 10273040) has the molecular formula C24H29NO5 and a molecular weight of 411.50 g/mol. Its IUPAC name is 2-[2-[2-[(2S)-4-hexyl-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[(2S)-4-hexyl-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid
PubChem CID10273040
Molecular FormulaC24H29NO5
Molecular Weight411.50 g/mol
Exact Mass411.20
IUPAC Name2-[2-[2-[(2S)-4-hexyl-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid
SMILESCCCCCCN1C(=O)[C@H](CCOc2ccccc2CC(=O)O)Oc2ccccc21
InChIInChI=1S/C24H29NO5/c1-2-3-4-9-15-25-19-11-6-8-13-21(19)30-22(24(25)28)14-16-29-20-12-7-5-10-18(20)17-23(26)27/h5-8,10-13,22H,2-4,9,14-17H2,1H3,(H,26,27)/t22-/m0/s1
InChIKeyIAZPXLCQCRLWJX-QFIPXVFZSA-N
XLogP4.46
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 54.46
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-[(2S)-4-hexyl-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[2-[(2S)-4-hexyl-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid (CID 10273040) is 2-[2-[2-[(2S)-4-hexyl-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[2-[(2S)-4-hexyl-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[2-[(2S)-4-hexyl-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid is CCCCCCN1C(=O)[C@H](CCOc2ccccc2CC(=O)O)Oc2ccccc21.
What is the InChIKey of 2-[2-[2-[(2S)-4-hexyl-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid?
The InChIKey is IAZPXLCQCRLWJX-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H29NO5/c1-2-3-4-9-15-25-19-11-6-8-13-21(19)30-22(24(25)28)14-16-29-20-12-7-5-10-18(20)17-23(26)27/h5-8,10-13,22H,2-4,9,14-17H2,1H3,(H,26,27)/t22-/m0/s1.
What are the key properties of 2-[2-[2-[(2S)-4-hexyl-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid?
2-[2-[2-[(2S)-4-hexyl-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid has a molecular weight of 411.50 g/mol, XLogP of 4.46, 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-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid is sourced from PubChem (CID 10273040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).