(E)-3-[2-(dimethylamino)-5-[2-(dimethylamino)ethyl]phenyl]-4,4,4-trifluoro-2-(5-methylnaphthalen-1-yl)but-2-enal

C27H29F3N2O — CID 170588777

IUPAC(E)-3-[2-(dimethylamino)-5-[2-(dimethylamino)ethyl]phenyl]-4,4,4-trifluoro-2-(5-methylnaphthalen-1-yl)but-2-enal
SMILESCc1cccc2c(/C(C=O)=C(/c3cc(CCN(C)C)ccc3N(C)C)C(F)(F)F)cccc12
InChIInChI=1S/C27H29F3N2O/c1-18-8-6-10-21-20(18)9-7-11-22(21)24(17-33)26(27(28,29)30)23-16-19(14-15-31(2)3)12-13-25(23)32(4)5/h6-13,16-17H,14-15H2,1-5H3/b26-24-
InChIKeyYOPCHCVETCLTPE-LCUIJRPUSA-N
MW454.54 g/mol
LogP5.99
Rot. Bonds7

About (E)-3-[2-(dimethylamino)-5-[2-(dimethylamino)ethyl]phenyl]-4,4,4-trifluoro-2-(5-methylnaphthalen-1-yl)but-2-enal

(E)-3-[2-(dimethylamino)-5-[2-(dimethylamino)ethyl]phenyl]-4,4,4-trifluoro-2-(5-methylnaphthalen-1-yl)but-2-enal (PubChem CID 170588777) has the molecular formula C27H29F3N2O and a molecular weight of 454.54 g/mol. Its IUPAC name is (E)-3-[2-(dimethylamino)-5-[2-(dimethylamino)ethyl]phenyl]-4,4,4-trifluoro-2-(5-methylnaphthalen-1-yl)but-2-enal.

Molecular Properties

Compound Name(E)-3-[2-(dimethylamino)-5-[2-(dimethylamino)ethyl]phenyl]-4,4,4-trifluoro-2-(5-methylnaphthalen-1-yl)but-2-enal
PubChem CID170588777
Molecular FormulaC27H29F3N2O
Molecular Weight454.54 g/mol
Exact Mass454.22
IUPAC Name(E)-3-[2-(dimethylamino)-5-[2-(dimethylamino)ethyl]phenyl]-4,4,4-trifluoro-2-(5-methylnaphthalen-1-yl)but-2-enal
SMILESCc1cccc2c(/C(C=O)=C(/c3cc(CCN(C)C)ccc3N(C)C)C(F)(F)F)cccc12
InChIInChI=1S/C27H29F3N2O/c1-18-8-6-10-21-20(18)9-7-11-22(21)24(17-33)26(27(28,29)30)23-16-19(14-15-31(2)3)12-13-25(23)32(4)5/h6-13,16-17H,14-15H2,1-5H3/b26-24-
InChIKeyYOPCHCVETCLTPE-LCUIJRPUSA-N
XLogP5.99
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.54
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (E)-3-[2-(dimethylamino)-5-[2-(dimethylamino)ethyl]phenyl]-4,4,4-trifluoro-2-(5-methylnaphthalen-1-yl)but-2-enal 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

6-[2-(dimethylamino)ethyl]-1-methyl-3-(5-methylnaphthalen-1-yl)-4-(trifluoromethyl)quinolin-2-one
CID 170588709
5-[2-(dimethylamino)ethyl]-2-fluorobenzoic acid
CID 105464870
1-(5-methylnaphthalen-1-yl)ethanone
CID 15563480
(E)-3-[2-(dimethylamino)phenyl]-4,4,4-trifluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enal
CID 177027578
1-[4,5-bis(dimethylamino)naphthalen-1-yl]-2,2,2-trifluoroethanone
CID 2327126
(2S)-3-[3-[(E)-3-[3-[2-(dimethylamino)ethyl]phenyl]-4,4,4-trifluoro-2-formylbut-2-enyl]phenyl]-2-[[2-ethyl-2-(trifluoromethyl)butanoyl]amino]propanoic acid
CID 177029989
2-(3-ethylphenyl)-N,N-dimethylethanamine
CID 68500116
1-(5-methylnaphthalen-1-yl)prop-2-en-1-one
CID 89106757
N-methyl-N-[2-(3-methylphenyl)ethyl]-2-oxoacetamide
CID 115166756
[4-[2-(dimethylamino)ethyl]thiophen-2-yl]-naphthalen-1-ylmethanone
CID 67296910
1,5-dimethylnaphthalene
CID 162159355
2-methyl-5-(5,5,5-trifluoropentyl)benzoic acid
CID 69037230

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(dimethylamino)-5-[2-(dimethylamino)ethyl]phenyl]-4,4,4-trifluoro-2-(5-methylnaphthalen-1-yl)but-2-enal?
The IUPAC name of (E)-3-[2-(dimethylamino)-5-[2-(dimethylamino)ethyl]phenyl]-4,4,4-trifluoro-2-(5-methylnaphthalen-1-yl)but-2-enal (CID 170588777) is (E)-3-[2-(dimethylamino)-5-[2-(dimethylamino)ethyl]phenyl]-4,4,4-trifluoro-2-(5-methylnaphthalen-1-yl)but-2-enal.
What is the SMILES notation for (E)-3-[2-(dimethylamino)-5-[2-(dimethylamino)ethyl]phenyl]-4,4,4-trifluoro-2-(5-methylnaphthalen-1-yl)but-2-enal?
The canonical SMILES for (E)-3-[2-(dimethylamino)-5-[2-(dimethylamino)ethyl]phenyl]-4,4,4-trifluoro-2-(5-methylnaphthalen-1-yl)but-2-enal is Cc1cccc2c(/C(C=O)=C(/c3cc(CCN(C)C)ccc3N(C)C)C(F)(F)F)cccc12.
What is the InChIKey of (E)-3-[2-(dimethylamino)-5-[2-(dimethylamino)ethyl]phenyl]-4,4,4-trifluoro-2-(5-methylnaphthalen-1-yl)but-2-enal?
The InChIKey is YOPCHCVETCLTPE-LCUIJRPUSA-N. The full InChI is InChI=1S/C27H29F3N2O/c1-18-8-6-10-21-20(18)9-7-11-22(21)24(17-33)26(27(28,29)30)23-16-19(14-15-31(2)3)12-13-25(23)32(4)5/h6-13,16-17H,14-15H2,1-5H3/b26-24-.
What are the key properties of (E)-3-[2-(dimethylamino)-5-[2-(dimethylamino)ethyl]phenyl]-4,4,4-trifluoro-2-(5-methylnaphthalen-1-yl)but-2-enal?
(E)-3-[2-(dimethylamino)-5-[2-(dimethylamino)ethyl]phenyl]-4,4,4-trifluoro-2-(5-methylnaphthalen-1-yl)but-2-enal has a molecular weight of 454.54 g/mol, XLogP of 5.99, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(dimethylamino)-5-[2-(dimethylamino)ethyl]phenyl]-4,4,4-trifluoro-2-(5-methylnaphthalen-1-yl)but-2-enal is sourced from PubChem (CID 170588777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).