2-[2-[2-[(2S)-4-(6-fluorohexyl)-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid

C24H28FNO5 — CID 11258935

IUPAC2-[2-[2-[(2S)-4-(6-fluorohexyl)-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid
SMILESO=C(O)Cc1ccccc1OCC[C@@H]1Oc2ccccc2N(CCCCCCF)C1=O
InChIInChI=1S/C24H28FNO5/c25-14-7-1-2-8-15-26-19-10-4-6-12-21(19)31-22(24(26)29)13-16-30-20-11-5-3-9-18(20)17-23(27)28/h3-6,9-12,22H,1-2,7-8,13-17H2,(H,27,28)/t22-/m0/s1
InChIKeyUALXBJPTYCHHJQ-QFIPXVFZSA-N
MW429.49 g/mol
LogP4.41
Rot. Bonds12

About 2-[2-[2-[(2S)-4-(6-fluorohexyl)-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid

2-[2-[2-[(2S)-4-(6-fluorohexyl)-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid (PubChem CID 11258935) has the molecular formula C24H28FNO5 and a molecular weight of 429.49 g/mol. Its IUPAC name is 2-[2-[2-[(2S)-4-(6-fluorohexyl)-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[(2S)-4-(6-fluorohexyl)-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid
PubChem CID11258935
Molecular FormulaC24H28FNO5
Molecular Weight429.49 g/mol
Exact Mass429.20
IUPAC Name2-[2-[2-[(2S)-4-(6-fluorohexyl)-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid
SMILESO=C(O)Cc1ccccc1OCC[C@@H]1Oc2ccccc2N(CCCCCCF)C1=O
InChIInChI=1S/C24H28FNO5/c25-14-7-1-2-8-15-26-19-10-4-6-12-21(19)31-22(24(26)29)13-16-30-20-11-5-3-9-18(20)17-23(27)28/h3-6,9-12,22H,1-2,7-8,13-17H2,(H,27,28)/t22-/m0/s1
InChIKeyUALXBJPTYCHHJQ-QFIPXVFZSA-N
XLogP4.41
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 54.41
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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Related Compounds

(2S)-2-Ethoxy-3-{4-[2-(10H-phenoxazin-10-YL)ethoxy]phenyl}propanoic acid
CID 447458
Ragaglitazar
CID 128814
4-(3-carboxypropyl)-8-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 11455387
4-(4-fluorobenzyl)-2-methyl-2H-1,4-benzoxazin-3(4H)-one
CID 3227582
2-[4-(4-Fluorophenyl)piperazin-1-yl]-2-oxoethyl (2-methoxyphenyl)acetate
CID 4783124
methyl 4-[(4-methylphenoxy)acetyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
CID 16435465
2-(4-fluorophenyl)-2-oxoethyl (2-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acetate
CID 750758
(2-{2-[4-(6-Fluoro-hexyl)-3-oxo-3,4-dihydro-2H-benzo[1,4]oxazin-2-yl]-ethoxy}-phenyl)-acetic acid
CID 9910503
{2-[2-(4-Hexyl-3-oxo-3,4-dihydro-2H-benzo[1,4]oxazin-2-yl)-ethoxy]-phenyl}-acetic acid
CID 9931437
{2-[2-((R)-4-Hexyl-3-oxo-3,4-dihydro-2H-benzo[1,4]oxazin-2-yl)-ethoxy]-phenyl}-acetic acid
CID 10112293
(2-{2-[4-(4-Methoxy-butyl)-3-oxo-3,4-dihydro-2H-benzo[1,4]oxazin-2-yl]-ethoxy}-phenyl)-acetic acid
CID 10158648
(2-{2-[4-(6,6-Difluoro-heptyl)-3-oxo-3,4-dihydro-2H-benzo[1,4]oxazin-2-yl]-ethoxy}-phenyl)-acetic acid
CID 10161728

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[(2S)-4-(6-fluorohexyl)-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[2-[(2S)-4-(6-fluorohexyl)-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid (CID 11258935) is 2-[2-[2-[(2S)-4-(6-fluorohexyl)-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[2-[(2S)-4-(6-fluorohexyl)-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[2-[(2S)-4-(6-fluorohexyl)-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid is O=C(O)Cc1ccccc1OCC[C@@H]1Oc2ccccc2N(CCCCCCF)C1=O.
What is the InChIKey of 2-[2-[2-[(2S)-4-(6-fluorohexyl)-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid?
The InChIKey is UALXBJPTYCHHJQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H28FNO5/c25-14-7-1-2-8-15-26-19-10-4-6-12-21(19)31-22(24(26)29)13-16-30-20-11-5-3-9-18(20)17-23(27)28/h3-6,9-12,22H,1-2,7-8,13-17H2,(H,27,28)/t22-/m0/s1.
What are the key properties of 2-[2-[2-[(2S)-4-(6-fluorohexyl)-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid?
2-[2-[2-[(2S)-4-(6-fluorohexyl)-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid has a molecular weight of 429.49 g/mol, XLogP of 4.41, 12 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-(6-fluorohexyl)-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid is sourced from PubChem (CID 11258935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).