6-fluoro-2-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]quinoline-4-carbaldehyde

C26H22FNO2 — CID 170149207

IUPAC6-fluoro-2-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]quinoline-4-carbaldehyde
SMILESCC(C)(C)Oc1ccc(-c2ccc(-c3cc(C=O)c4cc(F)ccc4n3)cc2)cc1
InChIInChI=1S/C26H22FNO2/c1-26(2,3)30-22-11-8-18(9-12-22)17-4-6-19(7-5-17)25-14-20(16-29)23-15-21(27)10-13-24(23)28-25/h4-16H,1-3H3
InChIKeyNDYGSSXDXSVBKA-UHFFFAOYSA-N
MW399.47 g/mol
LogP6.70
Rot. Bonds4

About 6-fluoro-2-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]quinoline-4-carbaldehyde

6-fluoro-2-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]quinoline-4-carbaldehyde (PubChem CID 170149207) has the molecular formula C26H22FNO2 and a molecular weight of 399.47 g/mol. Its IUPAC name is 6-fluoro-2-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]quinoline-4-carbaldehyde.

Molecular Properties

Compound Name6-fluoro-2-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]quinoline-4-carbaldehyde
PubChem CID170149207
Molecular FormulaC26H22FNO2
Molecular Weight399.47 g/mol
Exact Mass399.16
IUPAC Name6-fluoro-2-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]quinoline-4-carbaldehyde
SMILESCC(C)(C)Oc1ccc(-c2ccc(-c3cc(C=O)c4cc(F)ccc4n3)cc2)cc1
InChIInChI=1S/C26H22FNO2/c1-26(2,3)30-22-11-8-18(9-12-22)17-4-6-19(7-5-17)25-14-20(16-29)23-15-21(27)10-13-24(23)28-25/h4-16H,1-3H3
InChIKeyNDYGSSXDXSVBKA-UHFFFAOYSA-N
XLogP6.70
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.47
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]quinoline-4-carbaldehyde?
The IUPAC name of 6-fluoro-2-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]quinoline-4-carbaldehyde (CID 170149207) is 6-fluoro-2-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]quinoline-4-carbaldehyde.
What is the SMILES notation for 6-fluoro-2-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]quinoline-4-carbaldehyde?
The canonical SMILES for 6-fluoro-2-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]quinoline-4-carbaldehyde is CC(C)(C)Oc1ccc(-c2ccc(-c3cc(C=O)c4cc(F)ccc4n3)cc2)cc1.
What is the InChIKey of 6-fluoro-2-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]quinoline-4-carbaldehyde?
The InChIKey is NDYGSSXDXSVBKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FNO2/c1-26(2,3)30-22-11-8-18(9-12-22)17-4-6-19(7-5-17)25-14-20(16-29)23-15-21(27)10-13-24(23)28-25/h4-16H,1-3H3.
What are the key properties of 6-fluoro-2-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]quinoline-4-carbaldehyde?
6-fluoro-2-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]quinoline-4-carbaldehyde has a molecular weight of 399.47 g/mol, XLogP of 6.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]quinoline-4-carbaldehyde is sourced from PubChem (CID 170149207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).