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

C30H19F3N2O4 — CID 87202468

IUPAC2-[4-[3-[(4-nitrophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]benzaldehyde
SMILESO=Cc1ccccc1-c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(OCc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C30H19F3N2O4/c31-30(32,33)27-10-4-9-25-28(26(16-34-29(25)27)24-8-2-1-5-21(24)17-36)20-6-3-7-23(15-20)39-18-19-11-13-22(14-12-19)35(37)38/h1-17H,18H2
InChIKeyCAFMNESXSYTSDX-UHFFFAOYSA-N
MW528.49 g/mol
LogP7.89
Rot. Bonds7

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

2-[4-[3-[(4-nitrophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]benzaldehyde (PubChem CID 87202468) has the molecular formula C30H19F3N2O4 and a molecular weight of 528.49 g/mol. Its IUPAC name is 2-[4-[3-[(4-nitrophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]benzaldehyde.

Molecular Properties

Compound Name2-[4-[3-[(4-nitrophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]benzaldehyde
PubChem CID87202468
Molecular FormulaC30H19F3N2O4
Molecular Weight528.49 g/mol
Exact Mass528.13
IUPAC Name2-[4-[3-[(4-nitrophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]benzaldehyde
SMILESO=Cc1ccccc1-c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(OCc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C30H19F3N2O4/c31-30(32,33)27-10-4-9-25-28(26(16-34-29(25)27)24-8-2-1-5-21(24)17-36)20-6-3-7-23(15-20)39-18-19-11-13-22(14-12-19)35(37)38/h1-17H,18H2
InChIKeyCAFMNESXSYTSDX-UHFFFAOYSA-N
XLogP7.89
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.49
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[4-[3-[(4-nitrophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]benzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 11261037
CID 11261037
CID 16090326
CID 16090326
CID 16090329
CID 16090329
CID 44123769
CID 44123769
CID 44472980
CID 44472980
CID 44472985
CID 44472985
CID 44472994
CID 44472994
CID 44472996
CID 44472996
CID 46933993
CID 46933993
CID 50908785
CID 50908785
CID 44446235
CID 44446235
CID 145967845
CID 145967845

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[(4-nitrophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]benzaldehyde?
The IUPAC name of 2-[4-[3-[(4-nitrophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]benzaldehyde (CID 87202468) is 2-[4-[3-[(4-nitrophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]benzaldehyde.
What is the SMILES notation for 2-[4-[3-[(4-nitrophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]benzaldehyde?
The canonical SMILES for 2-[4-[3-[(4-nitrophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]benzaldehyde is O=Cc1ccccc1-c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(OCc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 2-[4-[3-[(4-nitrophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]benzaldehyde?
The InChIKey is CAFMNESXSYTSDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19F3N2O4/c31-30(32,33)27-10-4-9-25-28(26(16-34-29(25)27)24-8-2-1-5-21(24)17-36)20-6-3-7-23(15-20)39-18-19-11-13-22(14-12-19)35(37)38/h1-17H,18H2.
What are the key properties of 2-[4-[3-[(4-nitrophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]benzaldehyde?
2-[4-[3-[(4-nitrophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]benzaldehyde has a molecular weight of 528.49 g/mol, XLogP of 7.89, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[(4-nitrophenyl)methoxy]phenyl]-8-(trifluoromethyl)quinolin-3-yl]benzaldehyde is sourced from PubChem (CID 87202468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).