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

C30H18F5NO2 — CID 87202418

IUPAC2-[4-[3-[(3,4-difluorophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]benzaldehyde
SMILESO=Cc1ccccc1-c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(OCc2ccc(F)c(F)c2)c1
InChIInChI=1S/C30H18F5NO2/c31-26-12-11-18(13-27(26)32)17-38-21-7-3-6-19(14-21)28-23-9-4-10-25(30(33,34)35)29(23)36-15-24(28)22-8-2-1-5-20(22)16-37/h1-16H,17H2
InChIKeyVESHHPAALSSSSS-UHFFFAOYSA-N
MW519.47 g/mol
LogP8.26
Rot. Bonds6

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

2-[4-[3-[(3,4-difluorophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]benzaldehyde (PubChem CID 87202418) has the molecular formula C30H18F5NO2 and a molecular weight of 519.47 g/mol. Its IUPAC name is 2-[4-[3-[(3,4-difluorophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]benzaldehyde.

Molecular Properties

Compound Name2-[4-[3-[(3,4-difluorophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]benzaldehyde
PubChem CID87202418
Molecular FormulaC30H18F5NO2
Molecular Weight519.47 g/mol
Exact Mass519.13
IUPAC Name2-[4-[3-[(3,4-difluorophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]benzaldehyde
SMILESO=Cc1ccccc1-c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(OCc2ccc(F)c(F)c2)c1
InChIInChI=1S/C30H18F5NO2/c31-26-12-11-18(13-27(26)32)17-38-21-7-3-6-19(14-21)28-23-9-4-10-25(30(33,34)35)29(23)36-15-24(28)22-8-2-1-5-20(22)16-37/h1-16H,17H2
InChIKeyVESHHPAALSSSSS-UHFFFAOYSA-N
XLogP8.26
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.47
LogP ≤ 58.26
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-[(3,4-difluorophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]benzaldehyde?
The IUPAC name of 2-[4-[3-[(3,4-difluorophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]benzaldehyde (CID 87202418) is 2-[4-[3-[(3,4-difluorophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]benzaldehyde.
What is the SMILES notation for 2-[4-[3-[(3,4-difluorophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]benzaldehyde?
The canonical SMILES for 2-[4-[3-[(3,4-difluorophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]benzaldehyde is O=Cc1ccccc1-c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(OCc2ccc(F)c(F)c2)c1.
What is the InChIKey of 2-[4-[3-[(3,4-difluorophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]benzaldehyde?
The InChIKey is VESHHPAALSSSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18F5NO2/c31-26-12-11-18(13-27(26)32)17-38-21-7-3-6-19(14-21)28-23-9-4-10-25(30(33,34)35)29(23)36-15-24(28)22-8-2-1-5-20(22)16-37/h1-16H,17H2.
What are the key properties of 2-[4-[3-[(3,4-difluorophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]benzaldehyde?
2-[4-[3-[(3,4-difluorophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]benzaldehyde has a molecular weight of 519.47 g/mol, XLogP of 8.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[(3,4-difluorophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]benzaldehyde is sourced from PubChem (CID 87202418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).