5-[3-chloro-4-(difluoromethoxy)phenyl]-2,2-dimethyl-4-[4-(quinolin-2-ylmethoxy)phenyl]furan-3-one

C29H22ClF2NO4 — CID 44594616

IUPAC5-[3-chloro-4-(difluoromethoxy)phenyl]-2,2-dimethyl-4-[4-(quinolin-2-ylmethoxy)phenyl]furan-3-one
SMILESCC1(C)OC(c2ccc(OC(F)F)c(Cl)c2)=C(c2ccc(OCc3ccc4ccccc4n3)cc2)C1=O
InChIInChI=1S/C29H22ClF2NO4/c1-29(2)27(34)25(26(37-29)19-10-14-24(22(30)15-19)36-28(31)32)18-8-12-21(13-9-18)35-16-20-11-7-17-5-3-4-6-23(17)33-20/h3-15,28H,16H2,1-2H3
InChIKeyNYCACDMTCADQAG-UHFFFAOYSA-N
MW521.95 g/mol
LogP7.31
Rot. Bonds7

About 5-[3-chloro-4-(difluoromethoxy)phenyl]-2,2-dimethyl-4-[4-(quinolin-2-ylmethoxy)phenyl]furan-3-one

5-[3-chloro-4-(difluoromethoxy)phenyl]-2,2-dimethyl-4-[4-(quinolin-2-ylmethoxy)phenyl]furan-3-one (PubChem CID 44594616) has the molecular formula C29H22ClF2NO4 and a molecular weight of 521.95 g/mol. Its IUPAC name is 5-[3-chloro-4-(difluoromethoxy)phenyl]-2,2-dimethyl-4-[4-(quinolin-2-ylmethoxy)phenyl]furan-3-one.

Molecular Properties

Compound Name5-[3-chloro-4-(difluoromethoxy)phenyl]-2,2-dimethyl-4-[4-(quinolin-2-ylmethoxy)phenyl]furan-3-one
PubChem CID44594616
Molecular FormulaC29H22ClF2NO4
Molecular Weight521.95 g/mol
Exact Mass521.12
IUPAC Name5-[3-chloro-4-(difluoromethoxy)phenyl]-2,2-dimethyl-4-[4-(quinolin-2-ylmethoxy)phenyl]furan-3-one
SMILESCC1(C)OC(c2ccc(OC(F)F)c(Cl)c2)=C(c2ccc(OCc3ccc4ccccc4n3)cc2)C1=O
InChIInChI=1S/C29H22ClF2NO4/c1-29(2)27(34)25(26(37-29)19-10-14-24(22(30)15-19)36-28(31)32)18-8-12-21(13-9-18)35-16-20-11-7-17-5-3-4-6-23(17)33-20/h3-15,28H,16H2,1-2H3
InChIKeyNYCACDMTCADQAG-UHFFFAOYSA-N
XLogP7.31
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.95
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[3-chloro-4-(difluoromethoxy)phenyl]-2,2-dimethyl-4-[4-(quinolin-2-ylmethoxy)phenyl]furan-3-one with MolForge

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Related Compounds

2-{[3-Chloro-4-(quinolin-2-ylmethoxy)-phenyl]-cyclohexyl-methoxyimino}-propionic acid
CID 10600308
2-[(E)-2-[5-(3-chloro-4-methoxyphenyl)furan-2-yl]ethenyl]-1-methylquinolin-1-ium iodide
CID 44567442
1-[7-Chloro-6-(2,2,3,3,4,4,4-heptafluorobutoxy)-3-phenylmethoxyquinolin-2-yl]ethanone
CID 19692188
1-[7-Chloro-3-phenylmethoxy-6-(2,2,2-trifluoroethoxy)quinolin-2-yl]ethanone
CID 19692227
Propyl 2-[3-fluoro-4-[[4-(quinolin-2-ylmethoxy)phenyl]methoxy]phenyl]acetate
CID 21014338
5-(3-Fluoro-4-methoxyphenyl)-2,2-dimethyl-4-[4-(quinolin-2-ylmethoxy)phenyl]furan-3-one
CID 44594325
2-(Difluoromethoxy)-5-[5,5-dimethyl-4-oxo-3-[4-(quinolin-2-ylmethoxy)phenyl]furan-2-yl]benzonitrile
CID 44594755
4-(3-fluoro-4-methoxyphenyl)-3-(4-(quinolin-2-ylmethoxy)phenyl)furan-2(5H)-one
CID 58368001
3-(4-Chloro-3-fluorophenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoic acid
CID 67124783
(E)-3-(4-chloro-2-fluorophenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enoic acid
CID 70168488
3-Chloro-4'-(quinolin-2-ylmethoxy)biphenyl-2-yl trifluoromethanesulfonate
CID 86657542
[6-Chloro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]quinolin-4-yl] benzoate
CID 126483226

Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-4-(difluoromethoxy)phenyl]-2,2-dimethyl-4-[4-(quinolin-2-ylmethoxy)phenyl]furan-3-one?
The IUPAC name of 5-[3-chloro-4-(difluoromethoxy)phenyl]-2,2-dimethyl-4-[4-(quinolin-2-ylmethoxy)phenyl]furan-3-one (CID 44594616) is 5-[3-chloro-4-(difluoromethoxy)phenyl]-2,2-dimethyl-4-[4-(quinolin-2-ylmethoxy)phenyl]furan-3-one.
What is the SMILES notation for 5-[3-chloro-4-(difluoromethoxy)phenyl]-2,2-dimethyl-4-[4-(quinolin-2-ylmethoxy)phenyl]furan-3-one?
The canonical SMILES for 5-[3-chloro-4-(difluoromethoxy)phenyl]-2,2-dimethyl-4-[4-(quinolin-2-ylmethoxy)phenyl]furan-3-one is CC1(C)OC(c2ccc(OC(F)F)c(Cl)c2)=C(c2ccc(OCc3ccc4ccccc4n3)cc2)C1=O.
What is the InChIKey of 5-[3-chloro-4-(difluoromethoxy)phenyl]-2,2-dimethyl-4-[4-(quinolin-2-ylmethoxy)phenyl]furan-3-one?
The InChIKey is NYCACDMTCADQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClF2NO4/c1-29(2)27(34)25(26(37-29)19-10-14-24(22(30)15-19)36-28(31)32)18-8-12-21(13-9-18)35-16-20-11-7-17-5-3-4-6-23(17)33-20/h3-15,28H,16H2,1-2H3.
What are the key properties of 5-[3-chloro-4-(difluoromethoxy)phenyl]-2,2-dimethyl-4-[4-(quinolin-2-ylmethoxy)phenyl]furan-3-one?
5-[3-chloro-4-(difluoromethoxy)phenyl]-2,2-dimethyl-4-[4-(quinolin-2-ylmethoxy)phenyl]furan-3-one has a molecular weight of 521.95 g/mol, XLogP of 7.31, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-4-(difluoromethoxy)phenyl]-2,2-dimethyl-4-[4-(quinolin-2-ylmethoxy)phenyl]furan-3-one is sourced from PubChem (CID 44594616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).