(E)-4-(dimethylamino)-1-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]but-2-en-1-one

C36H31F3N2O4 — CID 58263582

IUPAC(E)-4-(dimethylamino)-1-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]but-2-en-1-one
SMILESCOc1cc2c(Oc3cccc4c(C(=O)Cc5ccc(C(=O)/C=C/CN(C)C)c(C(F)(F)F)c5)cccc34)ccnc2cc1C
InChIInChI=1S/C36H31F3N2O4/c1-22-18-30-28(21-35(22)44-4)34(15-16-40-30)45-33-12-6-8-24-25(9-5-10-26(24)33)32(43)20-23-13-14-27(29(19-23)36(37,38)39)31(42)11-7-17-41(2)3/h5-16,18-19,21H,17,20H2,1-4H3/b11-7+
InChIKeyHCNPLTVBVAGLEJ-YRNVUSSQSA-N
MW612.65 g/mol
LogP8.24
Rot. Bonds10

About (E)-4-(dimethylamino)-1-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]but-2-en-1-one

(E)-4-(dimethylamino)-1-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]but-2-en-1-one (PubChem CID 58263582) has the molecular formula C36H31F3N2O4 and a molecular weight of 612.65 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-1-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-1-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]but-2-en-1-one
PubChem CID58263582
Molecular FormulaC36H31F3N2O4
Molecular Weight612.65 g/mol
Exact Mass612.22
IUPAC Name(E)-4-(dimethylamino)-1-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]but-2-en-1-one
SMILESCOc1cc2c(Oc3cccc4c(C(=O)Cc5ccc(C(=O)/C=C/CN(C)C)c(C(F)(F)F)c5)cccc34)ccnc2cc1C
InChIInChI=1S/C36H31F3N2O4/c1-22-18-30-28(21-35(22)44-4)34(15-16-40-30)45-33-12-6-8-24-25(9-5-10-26(24)33)32(43)20-23-13-14-27(29(19-23)36(37,38)39)31(42)11-7-17-41(2)3/h5-16,18-19,21H,17,20H2,1-4H3/b11-7+
InChIKeyHCNPLTVBVAGLEJ-YRNVUSSQSA-N
XLogP8.24
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.65
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-4-(dimethylamino)-1-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]but-2-en-1-one with MolForge

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Related Compounds

Methyl 4-{3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxymethyl}benzoate
CID 16090326
2-(4-{3-[3-Benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxymethyl}phenyl)acetic acid
CID 16090329
Biarylether amide quinoline, 4g
CID 44123769
Methyl 3-{3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy}benzoate
CID 44472980
3-Methyl quinoline, 8b
CID 44472985
Biarylether amide quinoline, 4b
CID 44472992
Biarylether amide quinoline, 4d
CID 44472994
Biarylether amide quinoline, 4e
CID 44472995
Biarylether amide quinoline, 4f
CID 44472996
6-(6,7-dimethoxyquinolin-4-yl)oxy-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
CID 11156617
3-Methyl quinoline, 8c
CID 44472986
2-(4-((3-(3-Benzyl-8-(trifluoromethyl)quinolin-4-yl)phenoxy)methyl)-2,5-dimethylphenyl)acetic acid
CID 25225786

Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-1-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]but-2-en-1-one?
The IUPAC name of (E)-4-(dimethylamino)-1-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]but-2-en-1-one (CID 58263582) is (E)-4-(dimethylamino)-1-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]but-2-en-1-one.
What is the SMILES notation for (E)-4-(dimethylamino)-1-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]but-2-en-1-one?
The canonical SMILES for (E)-4-(dimethylamino)-1-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]but-2-en-1-one is COc1cc2c(Oc3cccc4c(C(=O)Cc5ccc(C(=O)/C=C/CN(C)C)c(C(F)(F)F)c5)cccc34)ccnc2cc1C.
What is the InChIKey of (E)-4-(dimethylamino)-1-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]but-2-en-1-one?
The InChIKey is HCNPLTVBVAGLEJ-YRNVUSSQSA-N. The full InChI is InChI=1S/C36H31F3N2O4/c1-22-18-30-28(21-35(22)44-4)34(15-16-40-30)45-33-12-6-8-24-25(9-5-10-26(24)33)32(43)20-23-13-14-27(29(19-23)36(37,38)39)31(42)11-7-17-41(2)3/h5-16,18-19,21H,17,20H2,1-4H3/b11-7+.
What are the key properties of (E)-4-(dimethylamino)-1-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]but-2-en-1-one?
(E)-4-(dimethylamino)-1-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]but-2-en-1-one has a molecular weight of 612.65 g/mol, XLogP of 8.24, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-1-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]but-2-en-1-one is sourced from PubChem (CID 58263582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).