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

C29H23F2NO4 — CID 130404190

IUPAC5-[4-(difluoromethoxy)phenyl]-2,2-dimethyl-4-[4-(quinolin-2-ylmethoxy)phenyl]furan-3-one
SMILESCC1(C)OC(c2ccc(OC(F)F)cc2)=C(c2ccc(OCc3ccc4ccccc4n3)cc2)C1=O
InChIInChI=1S/C29H23F2NO4/c1-29(2)27(33)25(26(36-29)20-10-15-23(16-11-20)35-28(30)31)19-8-13-22(14-9-19)34-17-21-12-7-18-5-3-4-6-24(18)32-21/h3-16,28H,17H2,1-2H3
InChIKeyBGHOBKRNCRXKEH-UHFFFAOYSA-N
MW487.50 g/mol
LogP6.66
Rot. Bonds7

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

5-[4-(difluoromethoxy)phenyl]-2,2-dimethyl-4-[4-(quinolin-2-ylmethoxy)phenyl]furan-3-one (PubChem CID 130404190) has the molecular formula C29H23F2NO4 and a molecular weight of 487.50 g/mol. Its IUPAC name is 5-[4-(difluoromethoxy)phenyl]-2,2-dimethyl-4-[4-(quinolin-2-ylmethoxy)phenyl]furan-3-one.

Molecular Properties

Compound Name5-[4-(difluoromethoxy)phenyl]-2,2-dimethyl-4-[4-(quinolin-2-ylmethoxy)phenyl]furan-3-one
PubChem CID130404190
Molecular FormulaC29H23F2NO4
Molecular Weight487.50 g/mol
Exact Mass487.16
IUPAC Name5-[4-(difluoromethoxy)phenyl]-2,2-dimethyl-4-[4-(quinolin-2-ylmethoxy)phenyl]furan-3-one
SMILESCC1(C)OC(c2ccc(OC(F)F)cc2)=C(c2ccc(OCc3ccc4ccccc4n3)cc2)C1=O
InChIInChI=1S/C29H23F2NO4/c1-29(2)27(33)25(26(36-29)20-10-15-23(16-11-20)35-28(30)31)19-8-13-22(14-9-19)34-17-21-12-7-18-5-3-4-6-24(18)32-21/h3-16,28H,17H2,1-2H3
InChIKeyBGHOBKRNCRXKEH-UHFFFAOYSA-N
XLogP6.66
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.50
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

5-(4-isocyanophenyl)-2,2-dimethyl-4-[4-(quinolin-2-ylmethoxy)phenyl]furan-3-one
CID 59354772
4-[2,2-dimethyl-5-oxo-4-[4-(quinolin-2-ylmethoxy)phenyl]furan-3-yl]benzonitrile
CID 44595311
4-(4-methoxyphenyl)-2,2-dimethyl-5-(4-phenylmethoxyphenyl)furan-3-one
CID 59354781
[5-oxo-6-[4-(quinolin-2-ylmethoxy)phenyl]-4-oxaspiro[2.4]hept-6-en-7-yl] trifluoromethanesulfonate
CID 59354834
N-acetyl-N-[4-[3-hydroxy-2,2-dimethyl-4-[4-(quinolin-2-ylmethoxy)phenyl]-3H-furan-5-yl]phenyl]acetamide
CID 130413037
4-[4-(quinolin-2-ylmethoxy)phenyl]benzoic acid
CID 168875197
[4-(quinolin-2-ylmethoxy)phenyl]methanamine
CID 28773235
3-(3-chloro-4-methoxyphenyl)-4-[4-(quinolin-2-ylmethoxy)phenyl]-2H-furan-5-one
CID 58368006
2-[3,4-bis[4-(quinolin-2-ylmethoxy)phenyl]furan-2-yl]propanethioic S-acid
CID 54498931
2-[[4-[[2-(chloromethyl)phenyl]methoxy]phenoxy]methyl]quinoline
CID 14650385
[4-(quinolin-2-ylmethoxy)phenyl]methyl methanesulfonate
CID 152710097
N-[4-(quinolin-2-ylmethoxy)phenyl]acetamide
CID 2747568

Frequently Asked Questions

What is the IUPAC name of 5-[4-(difluoromethoxy)phenyl]-2,2-dimethyl-4-[4-(quinolin-2-ylmethoxy)phenyl]furan-3-one?
The IUPAC name of 5-[4-(difluoromethoxy)phenyl]-2,2-dimethyl-4-[4-(quinolin-2-ylmethoxy)phenyl]furan-3-one (CID 130404190) is 5-[4-(difluoromethoxy)phenyl]-2,2-dimethyl-4-[4-(quinolin-2-ylmethoxy)phenyl]furan-3-one.
What is the SMILES notation for 5-[4-(difluoromethoxy)phenyl]-2,2-dimethyl-4-[4-(quinolin-2-ylmethoxy)phenyl]furan-3-one?
The canonical SMILES for 5-[4-(difluoromethoxy)phenyl]-2,2-dimethyl-4-[4-(quinolin-2-ylmethoxy)phenyl]furan-3-one is CC1(C)OC(c2ccc(OC(F)F)cc2)=C(c2ccc(OCc3ccc4ccccc4n3)cc2)C1=O.
What is the InChIKey of 5-[4-(difluoromethoxy)phenyl]-2,2-dimethyl-4-[4-(quinolin-2-ylmethoxy)phenyl]furan-3-one?
The InChIKey is BGHOBKRNCRXKEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F2NO4/c1-29(2)27(33)25(26(36-29)20-10-15-23(16-11-20)35-28(30)31)19-8-13-22(14-9-19)34-17-21-12-7-18-5-3-4-6-24(18)32-21/h3-16,28H,17H2,1-2H3.
What are the key properties of 5-[4-(difluoromethoxy)phenyl]-2,2-dimethyl-4-[4-(quinolin-2-ylmethoxy)phenyl]furan-3-one?
5-[4-(difluoromethoxy)phenyl]-2,2-dimethyl-4-[4-(quinolin-2-ylmethoxy)phenyl]furan-3-one has a molecular weight of 487.50 g/mol, XLogP of 6.66, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(difluoromethoxy)phenyl]-2,2-dimethyl-4-[4-(quinolin-2-ylmethoxy)phenyl]furan-3-one is sourced from PubChem (CID 130404190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).