1-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]-4-methylpent-3-en-2-one

C36H30F3NO4 — CID 58263800

IUPAC1-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]-4-methylpent-3-en-2-one
SMILESCOc1cc2c(Oc3cccc4c(C(=O)Cc5ccc(CC(=O)C=C(C)C)c(C(F)(F)F)c5)cccc34)ccnc2cc1C
InChIInChI=1S/C36H30F3NO4/c1-21(2)15-25(41)19-24-12-11-23(17-30(24)36(37,38)39)18-32(42)27-8-5-9-28-26(27)7-6-10-33(28)44-34-13-14-40-31-16-22(3)35(43-4)20-29(31)34/h5-17,20H,18-19H2,1-4H3
InChIKeyXSEJFRBWGLGGPK-UHFFFAOYSA-N
MW597.63 g/mol
LogP9.02
Rot. Bonds9

About 1-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]-4-methylpent-3-en-2-one

1-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]-4-methylpent-3-en-2-one (PubChem CID 58263800) has the molecular formula C36H30F3NO4 and a molecular weight of 597.63 g/mol. Its IUPAC name is 1-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]-4-methylpent-3-en-2-one.

Molecular Properties

Compound Name1-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]-4-methylpent-3-en-2-one
PubChem CID58263800
Molecular FormulaC36H30F3NO4
Molecular Weight597.63 g/mol
Exact Mass597.21
IUPAC Name1-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]-4-methylpent-3-en-2-one
SMILESCOc1cc2c(Oc3cccc4c(C(=O)Cc5ccc(CC(=O)C=C(C)C)c(C(F)(F)F)c5)cccc34)ccnc2cc1C
InChIInChI=1S/C36H30F3NO4/c1-21(2)15-25(41)19-24-12-11-23(17-30(24)36(37,38)39)18-32(42)27-8-5-9-28-26(27)7-6-10-33(28)44-34-13-14-40-31-16-22(3)35(43-4)20-29(31)34/h5-17,20H,18-19H2,1-4H3
InChIKeyXSEJFRBWGLGGPK-UHFFFAOYSA-N
XLogP9.02
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.63
LogP ≤ 59.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]-4-methylpent-3-en-2-one with MolForge

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Related Compounds

4-{3-[3-Benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxymethyl}benzoic acid
CID 11261037
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
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
(4-t-Butylphenyl){4-[(6,7-dimethoxy-4-quinolyl)oxy]phenyl}methanone
CID 9932979

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]-4-methylpent-3-en-2-one?
The IUPAC name of 1-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]-4-methylpent-3-en-2-one (CID 58263800) is 1-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]-4-methylpent-3-en-2-one.
What is the SMILES notation for 1-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]-4-methylpent-3-en-2-one?
The canonical SMILES for 1-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]-4-methylpent-3-en-2-one is COc1cc2c(Oc3cccc4c(C(=O)Cc5ccc(CC(=O)C=C(C)C)c(C(F)(F)F)c5)cccc34)ccnc2cc1C.
What is the InChIKey of 1-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]-4-methylpent-3-en-2-one?
The InChIKey is XSEJFRBWGLGGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30F3NO4/c1-21(2)15-25(41)19-24-12-11-23(17-30(24)36(37,38)39)18-32(42)27-8-5-9-28-26(27)7-6-10-33(28)44-34-13-14-40-31-16-22(3)35(43-4)20-29(31)34/h5-17,20H,18-19H2,1-4H3.
What are the key properties of 1-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]-4-methylpent-3-en-2-one?
1-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]-4-methylpent-3-en-2-one has a molecular weight of 597.63 g/mol, XLogP of 9.02, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]-4-methylpent-3-en-2-one is sourced from PubChem (CID 58263800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).