3-[6-fluoro-3-[3-[3-fluoro-2,6-dimethyl-4-(3-methylsulfanylpropoxy)phenyl]phenyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]propanoic acid

C₂₉H₃₁F₂NO₄S — CID 144792036

About 3-[6-fluoro-3-[3-[3-fluoro-2,6-dimethyl-4-(3-methylsulfanylpropoxy)phenyl]phenyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]propanoic acid

3-[6-fluoro-3-[3-[3-fluoro-2,6-dimethyl-4-(3-methylsulfanylpropoxy)phenyl]phenyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]propanoic acid (PubChem CID 144792036) has the molecular formula C₂₉H₃₁F₂NO₄S and a molecular weight of 527.63 g/mol. Its IUPAC name is 3-[6-fluoro-3-[3-[3-fluoro-2,6-dimethyl-4-(3-methylsulfanylpropoxy)phenyl]phenyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[6-fluoro-3-[3-[3-fluoro-2,6-dimethyl-4-(3-methylsulfanylpropoxy)phenyl]phenyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]propanoic acid
• PubChem CID: 144792036
• Molecular Formula: C₂₉H₃₁F₂NO₄S
• Molecular Weight: 527.63 g/mol
• Exact Mass: 527.19
• IUPAC Name: 3-[6-fluoro-3-[3-[3-fluoro-2,6-dimethyl-4-(3-methylsulfanylpropoxy)phenyl]phenyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]propanoic acid
• SMILES: CSCCCOc1cc(C)c(-c2cccc(C3COc4cc(CCC(=O)O)c(F)cc4N3)c2)c(C)c1F
• InChI: InChI=1S/C29H31F2NO4S/c1-17-12-26(35-10-5-11-37-3)29(31)18(2)28(17)21-7-4-6-20(13-21)24-16-36-25-14-19(8-9-27(33)34)22(30)15-23(25)32-24/h4,6-7,12-15,24,32H,5,8-11,16H2,1-3H3,(H,33,34)
• InChIKey: OADIIYRELOEQEI-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 67.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.63
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-fluoro-3-[3-[3-fluoro-2,6-dimethyl-4-(3-methylsulfanylpropoxy)phenyl]phenyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]propanoic acid?

The IUPAC name of 3-[6-fluoro-3-[3-[3-fluoro-2,6-dimethyl-4-(3-methylsulfanylpropoxy)phenyl]phenyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]propanoic acid (CID 144792036) is 3-[6-fluoro-3-[3-[3-fluoro-2,6-dimethyl-4-(3-methylsulfanylpropoxy)phenyl]phenyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]propanoic acid.

What is the SMILES notation for 3-[6-fluoro-3-[3-[3-fluoro-2,6-dimethyl-4-(3-methylsulfanylpropoxy)phenyl]phenyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]propanoic acid?

The canonical SMILES for 3-[6-fluoro-3-[3-[3-fluoro-2,6-dimethyl-4-(3-methylsulfanylpropoxy)phenyl]phenyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]propanoic acid is CSCCCOc1cc(C)c(-c2cccc(C3COc4cc(CCC(=O)O)c(F)cc4N3)c2)c(C)c1F.

What is the InChIKey of 3-[6-fluoro-3-[3-[3-fluoro-2,6-dimethyl-4-(3-methylsulfanylpropoxy)phenyl]phenyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]propanoic acid?

The InChIKey is OADIIYRELOEQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2NO4S/c1-17-12-26(35-10-5-11-37-3)29(31)18(2)28(17)21-7-4-6-20(13-21)24-16-36-25-14-19(8-9-27(33)34)22(30)15-23(25)32-24/h4,6-7,12-15,24,32H,5,8-11,16H2,1-3H3,(H,33,34).

What are the key properties of 3-[6-fluoro-3-[3-[3-fluoro-2,6-dimethyl-4-(3-methylsulfanylpropoxy)phenyl]phenyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]propanoic acid?

3-[6-fluoro-3-[3-[3-fluoro-2,6-dimethyl-4-(3-methylsulfanylpropoxy)phenyl]phenyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]propanoic acid has a molecular weight of 527.63 g/mol, XLogP of 6.94, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-fluoro-3-[3-[3-fluoro-2,6-dimethyl-4-(3-methylsulfanylpropoxy)phenyl]phenyl]-3,4-dihydro-2H-1,4-benzoxazin-7-yl]propanoic acid is sourced from PubChem (CID 144792036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 144792036 — identifiers, structure, computed properties (public domain)

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