2-[5-fluoro-2-(oxan-2-yloxy)phenyl]-2-[4-(3-hydroxypropoxyamino)-3-oxo-1H-isoindol-2-yl]acetic acid

C24H27FN2O7 — CID 135175180

IUPAC2-[5-fluoro-2-(oxan-2-yloxy)phenyl]-2-[4-(3-hydroxypropoxyamino)-3-oxo-1H-isoindol-2-yl]acetic acid
SMILESO=C(O)C(c1cc(F)ccc1OC1CCCCO1)N1Cc2cccc(NOCCCO)c2C1=O
InChIInChI=1S/C24H27FN2O7/c25-16-8-9-19(34-20-7-1-2-11-32-20)17(13-16)22(24(30)31)27-14-15-5-3-6-18(21(15)23(27)29)26-33-12-4-10-28/h3,5-6,8-9,13,20,22,26,28H,1-2,4,7,10-12,14H2,(H,30,31)
InChIKeyKZDPMQYYDFCTRO-UHFFFAOYSA-N
MW474.49 g/mol
LogP3.24
Rot. Bonds10

About 2-[5-fluoro-2-(oxan-2-yloxy)phenyl]-2-[4-(3-hydroxypropoxyamino)-3-oxo-1H-isoindol-2-yl]acetic acid

2-[5-fluoro-2-(oxan-2-yloxy)phenyl]-2-[4-(3-hydroxypropoxyamino)-3-oxo-1H-isoindol-2-yl]acetic acid (PubChem CID 135175180) has the molecular formula C24H27FN2O7 and a molecular weight of 474.49 g/mol. Its IUPAC name is 2-[5-fluoro-2-(oxan-2-yloxy)phenyl]-2-[4-(3-hydroxypropoxyamino)-3-oxo-1H-isoindol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-fluoro-2-(oxan-2-yloxy)phenyl]-2-[4-(3-hydroxypropoxyamino)-3-oxo-1H-isoindol-2-yl]acetic acid
PubChem CID135175180
Molecular FormulaC24H27FN2O7
Molecular Weight474.49 g/mol
Exact Mass474.18
IUPAC Name2-[5-fluoro-2-(oxan-2-yloxy)phenyl]-2-[4-(3-hydroxypropoxyamino)-3-oxo-1H-isoindol-2-yl]acetic acid
SMILESO=C(O)C(c1cc(F)ccc1OC1CCCCO1)N1Cc2cccc(NOCCCO)c2C1=O
InChIInChI=1S/C24H27FN2O7/c25-16-8-9-19(34-20-7-1-2-11-32-20)17(13-16)22(24(30)31)27-14-15-5-3-6-18(21(15)23(27)29)26-33-12-4-10-28/h3,5-6,8-9,13,20,22,26,28H,1-2,4,7,10-12,14H2,(H,30,31)
InChIKeyKZDPMQYYDFCTRO-UHFFFAOYSA-N
XLogP3.24
TPSA117.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.49
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-2-(oxan-2-yloxy)phenyl]-2-[4-(3-hydroxypropoxyamino)-3-oxo-1H-isoindol-2-yl]acetic acid?
The IUPAC name of 2-[5-fluoro-2-(oxan-2-yloxy)phenyl]-2-[4-(3-hydroxypropoxyamino)-3-oxo-1H-isoindol-2-yl]acetic acid (CID 135175180) is 2-[5-fluoro-2-(oxan-2-yloxy)phenyl]-2-[4-(3-hydroxypropoxyamino)-3-oxo-1H-isoindol-2-yl]acetic acid.
What is the SMILES notation for 2-[5-fluoro-2-(oxan-2-yloxy)phenyl]-2-[4-(3-hydroxypropoxyamino)-3-oxo-1H-isoindol-2-yl]acetic acid?
The canonical SMILES for 2-[5-fluoro-2-(oxan-2-yloxy)phenyl]-2-[4-(3-hydroxypropoxyamino)-3-oxo-1H-isoindol-2-yl]acetic acid is O=C(O)C(c1cc(F)ccc1OC1CCCCO1)N1Cc2cccc(NOCCCO)c2C1=O.
What is the InChIKey of 2-[5-fluoro-2-(oxan-2-yloxy)phenyl]-2-[4-(3-hydroxypropoxyamino)-3-oxo-1H-isoindol-2-yl]acetic acid?
The InChIKey is KZDPMQYYDFCTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O7/c25-16-8-9-19(34-20-7-1-2-11-32-20)17(13-16)22(24(30)31)27-14-15-5-3-6-18(21(15)23(27)29)26-33-12-4-10-28/h3,5-6,8-9,13,20,22,26,28H,1-2,4,7,10-12,14H2,(H,30,31).
What are the key properties of 2-[5-fluoro-2-(oxan-2-yloxy)phenyl]-2-[4-(3-hydroxypropoxyamino)-3-oxo-1H-isoindol-2-yl]acetic acid?
2-[5-fluoro-2-(oxan-2-yloxy)phenyl]-2-[4-(3-hydroxypropoxyamino)-3-oxo-1H-isoindol-2-yl]acetic acid has a molecular weight of 474.49 g/mol, XLogP of 3.24, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-(oxan-2-yloxy)phenyl]-2-[4-(3-hydroxypropoxyamino)-3-oxo-1H-isoindol-2-yl]acetic acid is sourced from PubChem (CID 135175180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).