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

C29H24FNO4 — CID 44594325

IUPAC5-(3-fluoro-4-methoxyphenyl)-2,2-dimethyl-4-[4-(quinolin-2-ylmethoxy)phenyl]furan-3-one
SMILESCOc1ccc(C2=C(c3ccc(OCc4ccc5ccccc5n4)cc3)C(=O)C(C)(C)O2)cc1F
InChIInChI=1S/C29H24FNO4/c1-29(2)28(32)26(27(35-29)20-11-15-25(33-3)23(30)16-20)19-9-13-22(14-10-19)34-17-21-12-8-18-6-4-5-7-24(18)31-21/h4-16H,17H2,1-3H3
InChIKeyQGKWFMAXAIDFQP-UHFFFAOYSA-N
MW469.51 g/mol
LogP6.21
Rot. Bonds6

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

5-(3-fluoro-4-methoxyphenyl)-2,2-dimethyl-4-[4-(quinolin-2-ylmethoxy)phenyl]furan-3-one (PubChem CID 44594325) has the molecular formula C29H24FNO4 and a molecular weight of 469.51 g/mol. Its IUPAC name is 5-(3-fluoro-4-methoxyphenyl)-2,2-dimethyl-4-[4-(quinolin-2-ylmethoxy)phenyl]furan-3-one.

Molecular Properties

Compound Name5-(3-fluoro-4-methoxyphenyl)-2,2-dimethyl-4-[4-(quinolin-2-ylmethoxy)phenyl]furan-3-one
PubChem CID44594325
Molecular FormulaC29H24FNO4
Molecular Weight469.51 g/mol
Exact Mass469.17
IUPAC Name5-(3-fluoro-4-methoxyphenyl)-2,2-dimethyl-4-[4-(quinolin-2-ylmethoxy)phenyl]furan-3-one
SMILESCOc1ccc(C2=C(c3ccc(OCc4ccc5ccccc5n4)cc3)C(=O)C(C)(C)O2)cc1F
InChIInChI=1S/C29H24FNO4/c1-29(2)28(32)26(27(35-29)20-11-15-25(33-3)23(30)16-20)19-9-13-22(14-10-19)34-17-21-12-8-18-6-4-5-7-24(18)31-21/h4-16H,17H2,1-3H3
InChIKeyQGKWFMAXAIDFQP-UHFFFAOYSA-N
XLogP6.21
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.51
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-fluoro-4-methoxyphenyl)-2,2-dimethyl-4-[4-(quinolin-2-ylmethoxy)phenyl]furan-3-one?
The IUPAC name of 5-(3-fluoro-4-methoxyphenyl)-2,2-dimethyl-4-[4-(quinolin-2-ylmethoxy)phenyl]furan-3-one (CID 44594325) is 5-(3-fluoro-4-methoxyphenyl)-2,2-dimethyl-4-[4-(quinolin-2-ylmethoxy)phenyl]furan-3-one.
What is the SMILES notation for 5-(3-fluoro-4-methoxyphenyl)-2,2-dimethyl-4-[4-(quinolin-2-ylmethoxy)phenyl]furan-3-one?
The canonical SMILES for 5-(3-fluoro-4-methoxyphenyl)-2,2-dimethyl-4-[4-(quinolin-2-ylmethoxy)phenyl]furan-3-one is COc1ccc(C2=C(c3ccc(OCc4ccc5ccccc5n4)cc3)C(=O)C(C)(C)O2)cc1F.
What is the InChIKey of 5-(3-fluoro-4-methoxyphenyl)-2,2-dimethyl-4-[4-(quinolin-2-ylmethoxy)phenyl]furan-3-one?
The InChIKey is QGKWFMAXAIDFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24FNO4/c1-29(2)28(32)26(27(35-29)20-11-15-25(33-3)23(30)16-20)19-9-13-22(14-10-19)34-17-21-12-8-18-6-4-5-7-24(18)31-21/h4-16H,17H2,1-3H3.
What are the key properties of 5-(3-fluoro-4-methoxyphenyl)-2,2-dimethyl-4-[4-(quinolin-2-ylmethoxy)phenyl]furan-3-one?
5-(3-fluoro-4-methoxyphenyl)-2,2-dimethyl-4-[4-(quinolin-2-ylmethoxy)phenyl]furan-3-one has a molecular weight of 469.51 g/mol, XLogP of 6.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluoro-4-methoxyphenyl)-2,2-dimethyl-4-[4-(quinolin-2-ylmethoxy)phenyl]furan-3-one is sourced from PubChem (CID 44594325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).