2-[4-[3-[(4-methylphenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]benzaldehyde

C31H22F3NO2 — CID 87202483

IUPAC2-[4-[3-[(4-methylphenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]benzaldehyde
SMILESCc1ccc(COc2cccc(-c3c(-c4ccccc4C=O)cnc4c(C(F)(F)F)cccc34)c2)cc1
InChIInChI=1S/C31H22F3NO2/c1-20-12-14-21(15-13-20)19-37-24-8-4-7-22(16-24)29-26-10-5-11-28(31(32,33)34)30(26)35-17-27(29)25-9-3-2-6-23(25)18-36/h2-18H,19H2,1H3
InChIKeyREEQZZKHOCBSLF-UHFFFAOYSA-N
MW497.52 g/mol
LogP8.29
Rot. Bonds6

About 2-[4-[3-[(4-methylphenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]benzaldehyde

2-[4-[3-[(4-methylphenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]benzaldehyde (PubChem CID 87202483) has the molecular formula C31H22F3NO2 and a molecular weight of 497.52 g/mol. Its IUPAC name is 2-[4-[3-[(4-methylphenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]benzaldehyde.

Molecular Properties

Compound Name2-[4-[3-[(4-methylphenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]benzaldehyde
PubChem CID87202483
Molecular FormulaC31H22F3NO2
Molecular Weight497.52 g/mol
Exact Mass497.16
IUPAC Name2-[4-[3-[(4-methylphenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]benzaldehyde
SMILESCc1ccc(COc2cccc(-c3c(-c4ccccc4C=O)cnc4c(C(F)(F)F)cccc34)c2)cc1
InChIInChI=1S/C31H22F3NO2/c1-20-12-14-21(15-13-20)19-37-24-8-4-7-22(16-24)29-26-10-5-11-28(31(32,33)34)30(26)35-17-27(29)25-9-3-2-6-23(25)18-36/h2-18H,19H2,1H3
InChIKeyREEQZZKHOCBSLF-UHFFFAOYSA-N
XLogP8.29
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.52
LogP ≤ 58.29
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 2-[4-[3-[(4-methylphenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]benzaldehyde?
The IUPAC name of 2-[4-[3-[(4-methylphenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]benzaldehyde (CID 87202483) is 2-[4-[3-[(4-methylphenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]benzaldehyde.
What is the SMILES notation for 2-[4-[3-[(4-methylphenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]benzaldehyde?
The canonical SMILES for 2-[4-[3-[(4-methylphenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]benzaldehyde is Cc1ccc(COc2cccc(-c3c(-c4ccccc4C=O)cnc4c(C(F)(F)F)cccc34)c2)cc1.
What is the InChIKey of 2-[4-[3-[(4-methylphenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]benzaldehyde?
The InChIKey is REEQZZKHOCBSLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22F3NO2/c1-20-12-14-21(15-13-20)19-37-24-8-4-7-22(16-24)29-26-10-5-11-28(31(32,33)34)30(26)35-17-27(29)25-9-3-2-6-23(25)18-36/h2-18H,19H2,1H3.
What are the key properties of 2-[4-[3-[(4-methylphenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]benzaldehyde?
2-[4-[3-[(4-methylphenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]benzaldehyde has a molecular weight of 497.52 g/mol, XLogP of 8.29, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[(4-methylphenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]benzaldehyde is sourced from PubChem (CID 87202483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).