5-methyl-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]cyclohexa-1,3-diene-1-carbaldehyde

C22H19F3O2 — CID 162584512

IUPAC5-methyl-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]cyclohexa-1,3-diene-1-carbaldehyde
SMILESCC1CC(C=O)=CC=C1OCc1cccc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C22H19F3O2/c1-15-11-16(13-26)5-10-21(15)27-14-17-3-2-4-19(12-17)18-6-8-20(9-7-18)22(23,24)25/h2-10,12-13,15H,11,14H2,1H3
InChIKeyZVMLIYVJNDNTKU-UHFFFAOYSA-N
MW372.39 g/mol
LogP5.94
Rot. Bonds5

About 5-methyl-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]cyclohexa-1,3-diene-1-carbaldehyde

5-methyl-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]cyclohexa-1,3-diene-1-carbaldehyde (PubChem CID 162584512) has the molecular formula C22H19F3O2 and a molecular weight of 372.39 g/mol. Its IUPAC name is 5-methyl-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]cyclohexa-1,3-diene-1-carbaldehyde.

Molecular Properties

Compound Name5-methyl-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]cyclohexa-1,3-diene-1-carbaldehyde
PubChem CID162584512
Molecular FormulaC22H19F3O2
Molecular Weight372.39 g/mol
Exact Mass372.13
IUPAC Name5-methyl-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]cyclohexa-1,3-diene-1-carbaldehyde
SMILESCC1CC(C=O)=CC=C1OCc1cccc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C22H19F3O2/c1-15-11-16(13-26)5-10-21(15)27-14-17-3-2-4-19(12-17)18-6-8-20(9-7-18)22(23,24)25/h2-10,12-13,15H,11,14H2,1H3
InChIKeyZVMLIYVJNDNTKU-UHFFFAOYSA-N
XLogP5.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.39
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-methyl-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]cyclohexa-1,3-diene-1-carbaldehyde 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

2-[5-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 58990641
2-methyl-1-nitro-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]benzene
CID 71378325
methyl 2-[2-oxo-6-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-3,4-dihydro-1H-naphthalen-1-yl]acetate
CID 58990590
2-hydroxy-N-(5-methyl-4-phenylmethoxycyclohexa-1,3-dien-1-yl)-4-[4-(trifluoromethyl)phenyl]butanamide
CID 143694494
8-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]-2,3,4,5-tetrahydro-1-benzoxepine
CID 143541189
2-phenylmethoxy-6-[4-(trifluoromethyl)phenyl]benzaldehyde
CID 172993950
methyl 3-[3-[4-(trifluoromethyl)phenyl]phenyl]propanoate
CID 91113479
methyl 4-(2-formylhydrazinyl)-4-oxo-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]butanoate
CID 59218543
2-phenylmethoxy-4-[4-(trifluoromethyl)phenyl]pyridine
CID 58901931
3-[4-(trifluoromethyl)phenyl]benzoic acid;[3-[4-(trifluoromethyl)phenyl]phenyl]methanol
CID 162182546
2-phenylmethoxy-5-[4-(trifluoromethyl)phenyl]benzoic acid
CID 68869462
4-methoxy-4-oxo-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]butanoic acid
CID 70932376

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]cyclohexa-1,3-diene-1-carbaldehyde?
The IUPAC name of 5-methyl-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]cyclohexa-1,3-diene-1-carbaldehyde (CID 162584512) is 5-methyl-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]cyclohexa-1,3-diene-1-carbaldehyde.
What is the SMILES notation for 5-methyl-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]cyclohexa-1,3-diene-1-carbaldehyde?
The canonical SMILES for 5-methyl-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]cyclohexa-1,3-diene-1-carbaldehyde is CC1CC(C=O)=CC=C1OCc1cccc(-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 5-methyl-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]cyclohexa-1,3-diene-1-carbaldehyde?
The InChIKey is ZVMLIYVJNDNTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3O2/c1-15-11-16(13-26)5-10-21(15)27-14-17-3-2-4-19(12-17)18-6-8-20(9-7-18)22(23,24)25/h2-10,12-13,15H,11,14H2,1H3.
What are the key properties of 5-methyl-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]cyclohexa-1,3-diene-1-carbaldehyde?
5-methyl-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]cyclohexa-1,3-diene-1-carbaldehyde has a molecular weight of 372.39 g/mol, XLogP of 5.94, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]cyclohexa-1,3-diene-1-carbaldehyde is sourced from PubChem (CID 162584512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).