3-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-2,4-bis(trifluoromethyl)-1,5-benzodiazepine

C21H14F6N2O — CID 102444653

IUPAC3-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-2,4-bis(trifluoromethyl)-1,5-benzodiazepine
SMILESCOc1ccc(/C=C/C=C2C(C(F)(F)F)=Nc3ccccc3N=C2C(F)(F)F)cc1
InChIInChI=1S/C21H14F6N2O/c1-30-14-11-9-13(10-12-14)5-4-6-15-18(20(22,23)24)28-16-7-2-3-8-17(16)29-19(15)21(25,26)27/h2-12H,1H3/b5-4+
InChIKeySWKKTLBBCGKBJH-SNAWJCMRSA-N
MW424.34 g/mol
LogP6.62
Rot. Bonds3

About 3-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-2,4-bis(trifluoromethyl)-1,5-benzodiazepine

3-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-2,4-bis(trifluoromethyl)-1,5-benzodiazepine (PubChem CID 102444653) has the molecular formula C21H14F6N2O and a molecular weight of 424.34 g/mol. Its IUPAC name is 3-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-2,4-bis(trifluoromethyl)-1,5-benzodiazepine.

Molecular Properties

Compound Name3-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-2,4-bis(trifluoromethyl)-1,5-benzodiazepine
PubChem CID102444653
Molecular FormulaC21H14F6N2O
Molecular Weight424.34 g/mol
Exact Mass424.10
IUPAC Name3-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-2,4-bis(trifluoromethyl)-1,5-benzodiazepine
SMILESCOc1ccc(/C=C/C=C2C(C(F)(F)F)=Nc3ccccc3N=C2C(F)(F)F)cc1
InChIInChI=1S/C21H14F6N2O/c1-30-14-11-9-13(10-12-14)5-4-6-15-18(20(22,23)24)28-16-7-2-3-8-17(16)29-19(15)21(25,26)27/h2-12H,1H3/b5-4+
InChIKeySWKKTLBBCGKBJH-SNAWJCMRSA-N
XLogP6.62
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.34
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-2,4-bis(trifluoromethyl)-1,5-benzodiazepine 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

1-methoxy-4-(4-phenylbuta-1,3-dienyl)benzene
CID 4560156
1,2-bis[(1E)-4-(4-methoxyphenyl)buta-1,3-dienyl]benzene
CID 53491376
2-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]cyclohexane-1,3-dione
CID 90666998
1-methoxy-4-[2-[4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 76573307
2-[(1E,3E)-4-(4-methoxyphenyl)buta-1,3-dienyl]pyridine
CID 87145440
6-methoxy-2-[2-[4-(trifluoromethyl)phenyl]ethenyl]quinoline
CID 166708097
1-[(Z)-2-bromoethenyl]-4-methoxybenzene
CID 6166616
1-[(Z)-2-isocyanoethenyl]-4-methoxybenzene
CID 124652695
1-[(1E,3E)-4-chlorobuta-1,3-dienyl]-4-methoxybenzene
CID 101396307
1-methoxy-4-[(1E)-4-methylpenta-1,3-dienyl]benzene
CID 10965272
2-[(Z)-2-(4-methoxyphenyl)ethenyl]-6-[(E)-2-(4-methoxyphenyl)ethenyl]pyridine
CID 92532273
4-[4-(4-methoxyphenyl)buta-1,3-dienyl]-N-[4-[4-(N-[4-[4-(4-methoxyphenyl)buta-1,3-dienyl]phenyl]anilino)phenyl]phenyl]-N-phenylaniline
CID 59103440

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-2,4-bis(trifluoromethyl)-1,5-benzodiazepine?
The IUPAC name of 3-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-2,4-bis(trifluoromethyl)-1,5-benzodiazepine (CID 102444653) is 3-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-2,4-bis(trifluoromethyl)-1,5-benzodiazepine.
What is the SMILES notation for 3-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-2,4-bis(trifluoromethyl)-1,5-benzodiazepine?
The canonical SMILES for 3-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-2,4-bis(trifluoromethyl)-1,5-benzodiazepine is COc1ccc(/C=C/C=C2C(C(F)(F)F)=Nc3ccccc3N=C2C(F)(F)F)cc1.
What is the InChIKey of 3-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-2,4-bis(trifluoromethyl)-1,5-benzodiazepine?
The InChIKey is SWKKTLBBCGKBJH-SNAWJCMRSA-N. The full InChI is InChI=1S/C21H14F6N2O/c1-30-14-11-9-13(10-12-14)5-4-6-15-18(20(22,23)24)28-16-7-2-3-8-17(16)29-19(15)21(25,26)27/h2-12H,1H3/b5-4+.
What are the key properties of 3-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-2,4-bis(trifluoromethyl)-1,5-benzodiazepine?
3-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-2,4-bis(trifluoromethyl)-1,5-benzodiazepine has a molecular weight of 424.34 g/mol, XLogP of 6.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(4-methoxyphenyl)prop-2-enylidene]-2,4-bis(trifluoromethyl)-1,5-benzodiazepine is sourced from PubChem (CID 102444653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).