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

C35H28F3NO4 — CID 58264082

IUPAC5-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]pent-1-en-3-one
SMILESC=CC(=O)CCc1ccc(CC(=O)c2cccc3c(Oc4ccnc5cc(C)c(OC)cc45)cccc23)cc1C(F)(F)F
InChIInChI=1S/C35H28F3NO4/c1-4-24(40)14-13-23-12-11-22(18-29(23)35(36,37)38)19-31(41)26-8-5-9-27-25(26)7-6-10-32(27)43-33-15-16-39-30-17-21(2)34(42-3)20-28(30)33/h4-12,15-18,20H,1,13-14,19H2,2-3H3
InChIKeyBAABGURMAIAQIL-UHFFFAOYSA-N
MW583.61 g/mol
LogP8.63
Rot. Bonds10

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

5-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]pent-1-en-3-one (PubChem CID 58264082) has the molecular formula C35H28F3NO4 and a molecular weight of 583.61 g/mol. Its IUPAC name is 5-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]pent-1-en-3-one.

Molecular Properties

Compound Name5-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]pent-1-en-3-one
PubChem CID58264082
Molecular FormulaC35H28F3NO4
Molecular Weight583.61 g/mol
Exact Mass583.20
IUPAC Name5-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]pent-1-en-3-one
SMILESC=CC(=O)CCc1ccc(CC(=O)c2cccc3c(Oc4ccnc5cc(C)c(OC)cc45)cccc23)cc1C(F)(F)F
InChIInChI=1S/C35H28F3NO4/c1-4-24(40)14-13-23-12-11-22(18-29(23)35(36,37)38)19-31(41)26-8-5-9-27-25(26)7-6-10-32(27)43-33-15-16-39-30-17-21(2)34(42-3)20-28(30)33/h4-12,15-18,20H,1,13-14,19H2,2-3H3
InChIKeyBAABGURMAIAQIL-UHFFFAOYSA-N
XLogP8.63
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.61
LogP ≤ 58.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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 5-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]pent-1-en-3-one?
The IUPAC name of 5-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]pent-1-en-3-one (CID 58264082) is 5-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]pent-1-en-3-one.
What is the SMILES notation for 5-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]pent-1-en-3-one?
The canonical SMILES for 5-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]pent-1-en-3-one is C=CC(=O)CCc1ccc(CC(=O)c2cccc3c(Oc4ccnc5cc(C)c(OC)cc45)cccc23)cc1C(F)(F)F.
What is the InChIKey of 5-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]pent-1-en-3-one?
The InChIKey is BAABGURMAIAQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28F3NO4/c1-4-24(40)14-13-23-12-11-22(18-29(23)35(36,37)38)19-31(41)26-8-5-9-27-25(26)7-6-10-32(27)43-33-15-16-39-30-17-21(2)34(42-3)20-28(30)33/h4-12,15-18,20H,1,13-14,19H2,2-3H3.
What are the key properties of 5-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]pent-1-en-3-one?
5-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]pent-1-en-3-one has a molecular weight of 583.61 g/mol, XLogP of 8.63, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[5-(6-methoxy-7-methylquinolin-4-yl)oxynaphthalen-1-yl]-2-oxoethyl]-2-(trifluoromethyl)phenyl]pent-1-en-3-one is sourced from PubChem (CID 58264082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).