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

C33H26F3NO2 — CID 87202422

IUPAC2-[4-[3-[(4-propan-2-ylphenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]benzaldehyde
SMILESCC(C)c1ccc(COc2cccc(-c3c(-c4ccccc4C=O)cnc4c(C(F)(F)F)cccc34)c2)cc1
InChIInChI=1S/C33H26F3NO2/c1-21(2)23-15-13-22(14-16-23)20-39-26-9-5-8-24(17-26)31-28-11-6-12-30(33(34,35)36)32(28)37-18-29(31)27-10-4-3-7-25(27)19-38/h3-19,21H,20H2,1-2H3
InChIKeyWZZJAYFIHHQUOS-UHFFFAOYSA-N
MW525.57 g/mol
LogP9.10
Rot. Bonds7

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

2-[4-[3-[(4-propan-2-ylphenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]benzaldehyde (PubChem CID 87202422) has the molecular formula C33H26F3NO2 and a molecular weight of 525.57 g/mol. Its IUPAC name is 2-[4-[3-[(4-propan-2-ylphenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]benzaldehyde.

Molecular Properties

Compound Name2-[4-[3-[(4-propan-2-ylphenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]benzaldehyde
PubChem CID87202422
Molecular FormulaC33H26F3NO2
Molecular Weight525.57 g/mol
Exact Mass525.19
IUPAC Name2-[4-[3-[(4-propan-2-ylphenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]benzaldehyde
SMILESCC(C)c1ccc(COc2cccc(-c3c(-c4ccccc4C=O)cnc4c(C(F)(F)F)cccc34)c2)cc1
InChIInChI=1S/C33H26F3NO2/c1-21(2)23-15-13-22(14-16-23)20-39-26-9-5-8-24(17-26)31-28-11-6-12-30(33(34,35)36)32(28)37-18-29(31)27-10-4-3-7-25(27)19-38/h3-19,21H,20H2,1-2H3
InChIKeyWZZJAYFIHHQUOS-UHFFFAOYSA-N
XLogP9.10
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.57
LogP ≤ 59.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-{3-[3-Benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxymethyl}benzoic acid
CID 11261037
Benzeneacetic acid,4-[[3-[3-(phenylmethyl)-8-(trifluoromethyl)-4-quinolinyl]phenoxy]methyl]-
CID 11627859
Methyl 4-{3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxymethyl}benzoate
CID 16090326
4-{4-[3-Benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxymethyl}benzoic acid
CID 16090328
2-(4-{3-[3-Benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxymethyl}phenyl)acetic acid
CID 16090329
Biarylether alcohol quinoline, 5b
CID 16727104
Biarylether alcohol quinoline, 5f
CID 16727105
Biarylether amide quinoline, 4g
CID 44123769
Methyl 3-{3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy}benzoate
CID 44472980
Biarylether alcohol quinoline, 5a
CID 44472981
Biarylether alcohol quinoline, 5c
CID 44472982
3-Methyl quinoline, 8b
CID 44472985

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[(4-propan-2-ylphenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]benzaldehyde?
The IUPAC name of 2-[4-[3-[(4-propan-2-ylphenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]benzaldehyde (CID 87202422) is 2-[4-[3-[(4-propan-2-ylphenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]benzaldehyde.
What is the SMILES notation for 2-[4-[3-[(4-propan-2-ylphenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]benzaldehyde?
The canonical SMILES for 2-[4-[3-[(4-propan-2-ylphenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]benzaldehyde is CC(C)c1ccc(COc2cccc(-c3c(-c4ccccc4C=O)cnc4c(C(F)(F)F)cccc34)c2)cc1.
What is the InChIKey of 2-[4-[3-[(4-propan-2-ylphenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]benzaldehyde?
The InChIKey is WZZJAYFIHHQUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26F3NO2/c1-21(2)23-15-13-22(14-16-23)20-39-26-9-5-8-24(17-26)31-28-11-6-12-30(33(34,35)36)32(28)37-18-29(31)27-10-4-3-7-25(27)19-38/h3-19,21H,20H2,1-2H3.
What are the key properties of 2-[4-[3-[(4-propan-2-ylphenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]benzaldehyde?
2-[4-[3-[(4-propan-2-ylphenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]benzaldehyde has a molecular weight of 525.57 g/mol, XLogP of 9.10, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[(4-propan-2-ylphenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]benzaldehyde is sourced from PubChem (CID 87202422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).