2-[4-[3-(naphthalen-2-ylmethoxy)phenyl]-8-(trifluoromethyl)quinolin-3-yl]benzaldehyde

C34H22F3NO2 — CID 87202471

IUPAC2-[4-[3-(naphthalen-2-ylmethoxy)phenyl]-8-(trifluoromethyl)quinolin-3-yl]benzaldehyde
SMILESO=Cc1ccccc1-c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(OCc2ccc3ccccc3c2)c1
InChIInChI=1S/C34H22F3NO2/c35-34(36,37)31-14-6-13-29-32(30(19-38-33(29)31)28-12-4-3-9-26(28)20-39)25-10-5-11-27(18-25)40-21-22-15-16-23-7-1-2-8-24(23)17-22/h1-20H,21H2
InChIKeyOIPIHRUZUMQZOU-UHFFFAOYSA-N
MW533.55 g/mol
LogP9.13
Rot. Bonds6

About 2-[4-[3-(naphthalen-2-ylmethoxy)phenyl]-8-(trifluoromethyl)quinolin-3-yl]benzaldehyde

2-[4-[3-(naphthalen-2-ylmethoxy)phenyl]-8-(trifluoromethyl)quinolin-3-yl]benzaldehyde (PubChem CID 87202471) has the molecular formula C34H22F3NO2 and a molecular weight of 533.55 g/mol. Its IUPAC name is 2-[4-[3-(naphthalen-2-ylmethoxy)phenyl]-8-(trifluoromethyl)quinolin-3-yl]benzaldehyde.

Molecular Properties

Compound Name2-[4-[3-(naphthalen-2-ylmethoxy)phenyl]-8-(trifluoromethyl)quinolin-3-yl]benzaldehyde
PubChem CID87202471
Molecular FormulaC34H22F3NO2
Molecular Weight533.55 g/mol
Exact Mass533.16
IUPAC Name2-[4-[3-(naphthalen-2-ylmethoxy)phenyl]-8-(trifluoromethyl)quinolin-3-yl]benzaldehyde
SMILESO=Cc1ccccc1-c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(OCc2ccc3ccccc3c2)c1
InChIInChI=1S/C34H22F3NO2/c35-34(36,37)31-14-6-13-29-32(30(19-38-33(29)31)28-12-4-3-9-26(28)20-39)25-10-5-11-27(18-25)40-21-22-15-16-23-7-1-2-8-24(23)17-22/h1-20H,21H2
InChIKeyOIPIHRUZUMQZOU-UHFFFAOYSA-N
XLogP9.13
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.55
LogP ≤ 59.13
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-(naphthalen-2-ylmethoxy)phenyl]-8-(trifluoromethyl)quinolin-3-yl]benzaldehyde?
The IUPAC name of 2-[4-[3-(naphthalen-2-ylmethoxy)phenyl]-8-(trifluoromethyl)quinolin-3-yl]benzaldehyde (CID 87202471) is 2-[4-[3-(naphthalen-2-ylmethoxy)phenyl]-8-(trifluoromethyl)quinolin-3-yl]benzaldehyde.
What is the SMILES notation for 2-[4-[3-(naphthalen-2-ylmethoxy)phenyl]-8-(trifluoromethyl)quinolin-3-yl]benzaldehyde?
The canonical SMILES for 2-[4-[3-(naphthalen-2-ylmethoxy)phenyl]-8-(trifluoromethyl)quinolin-3-yl]benzaldehyde is O=Cc1ccccc1-c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(OCc2ccc3ccccc3c2)c1.
What is the InChIKey of 2-[4-[3-(naphthalen-2-ylmethoxy)phenyl]-8-(trifluoromethyl)quinolin-3-yl]benzaldehyde?
The InChIKey is OIPIHRUZUMQZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22F3NO2/c35-34(36,37)31-14-6-13-29-32(30(19-38-33(29)31)28-12-4-3-9-26(28)20-39)25-10-5-11-27(18-25)40-21-22-15-16-23-7-1-2-8-24(23)17-22/h1-20H,21H2.
What are the key properties of 2-[4-[3-(naphthalen-2-ylmethoxy)phenyl]-8-(trifluoromethyl)quinolin-3-yl]benzaldehyde?
2-[4-[3-(naphthalen-2-ylmethoxy)phenyl]-8-(trifluoromethyl)quinolin-3-yl]benzaldehyde has a molecular weight of 533.55 g/mol, XLogP of 9.13, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(naphthalen-2-ylmethoxy)phenyl]-8-(trifluoromethyl)quinolin-3-yl]benzaldehyde is sourced from PubChem (CID 87202471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).