4-[2,2-dimethyl-5-oxo-4-[4-(quinolin-2-ylmethoxy)phenyl]furan-3-yl]benzonitrile

C29H22N2O3 — CID 44595311

IUPAC4-[2,2-dimethyl-5-oxo-4-[4-(quinolin-2-ylmethoxy)phenyl]furan-3-yl]benzonitrile
SMILESCC1(C)OC(=O)C(c2ccc(OCc3ccc4ccccc4n3)cc2)=C1c1ccc(C#N)cc1
InChIInChI=1S/C29H22N2O3/c1-29(2)27(22-9-7-19(17-30)8-10-22)26(28(32)34-29)21-12-15-24(16-13-21)33-18-23-14-11-20-5-3-4-6-25(20)31-23/h3-16H,18H2,1-2H3
InChIKeyXBSSOGOBTUXBDO-UHFFFAOYSA-N
MW446.51 g/mol
LogP5.93
Rot. Bonds5

About 4-[2,2-dimethyl-5-oxo-4-[4-(quinolin-2-ylmethoxy)phenyl]furan-3-yl]benzonitrile

4-[2,2-dimethyl-5-oxo-4-[4-(quinolin-2-ylmethoxy)phenyl]furan-3-yl]benzonitrile (PubChem CID 44595311) has the molecular formula C29H22N2O3 and a molecular weight of 446.51 g/mol. Its IUPAC name is 4-[2,2-dimethyl-5-oxo-4-[4-(quinolin-2-ylmethoxy)phenyl]furan-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[2,2-dimethyl-5-oxo-4-[4-(quinolin-2-ylmethoxy)phenyl]furan-3-yl]benzonitrile
PubChem CID44595311
Molecular FormulaC29H22N2O3
Molecular Weight446.51 g/mol
Exact Mass446.16
IUPAC Name4-[2,2-dimethyl-5-oxo-4-[4-(quinolin-2-ylmethoxy)phenyl]furan-3-yl]benzonitrile
SMILESCC1(C)OC(=O)C(c2ccc(OCc3ccc4ccccc4n3)cc2)=C1c1ccc(C#N)cc1
InChIInChI=1S/C29H22N2O3/c1-29(2)27(22-9-7-19(17-30)8-10-22)26(28(32)34-29)21-12-15-24(16-13-21)33-18-23-14-11-20-5-3-4-6-25(20)31-23/h3-16H,18H2,1-2H3
InChIKeyXBSSOGOBTUXBDO-UHFFFAOYSA-N
XLogP5.93
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.51
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(quinolin-2-ylmethoxy)benzonitrile
CID 19844724
6-(quinolin-2-ylmethoxy)naphthalene-2-carbonitrile
CID 23224654
5-(4-isocyanophenyl)-2,2-dimethyl-4-[4-(quinolin-2-ylmethoxy)phenyl]furan-3-one
CID 59354772
5-[4-(difluoromethoxy)phenyl]-2,2-dimethyl-4-[4-(quinolin-2-ylmethoxy)phenyl]furan-3-one
CID 130404190
3-pyridin-4-yl-2-[4-(quinolin-2-ylmethoxy)phenyl]benzonitrile
CID 44600240
[5-oxo-6-[4-(quinolin-2-ylmethoxy)phenyl]-4-oxaspiro[2.4]hept-6-en-7-yl] trifluoromethanesulfonate
CID 59354834
4-[2-oxo-2-[3-(quinolin-2-ylmethoxy)phenyl]ethyl]benzonitrile
CID 14774171
4-[4-(quinolin-2-ylmethoxy)phenyl]benzoic acid
CID 168875197
2-[[4-(2-pyridin-4-ylethynyl)phenoxy]methyl]quinoline
CID 59797507
4-(oxan-2-yloxy)-3-[4-(quinolin-2-ylmethoxy)phenyl]benzonitrile
CID 67026365
[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

Frequently Asked Questions

What is the IUPAC name of 4-[2,2-dimethyl-5-oxo-4-[4-(quinolin-2-ylmethoxy)phenyl]furan-3-yl]benzonitrile?
The IUPAC name of 4-[2,2-dimethyl-5-oxo-4-[4-(quinolin-2-ylmethoxy)phenyl]furan-3-yl]benzonitrile (CID 44595311) is 4-[2,2-dimethyl-5-oxo-4-[4-(quinolin-2-ylmethoxy)phenyl]furan-3-yl]benzonitrile.
What is the SMILES notation for 4-[2,2-dimethyl-5-oxo-4-[4-(quinolin-2-ylmethoxy)phenyl]furan-3-yl]benzonitrile?
The canonical SMILES for 4-[2,2-dimethyl-5-oxo-4-[4-(quinolin-2-ylmethoxy)phenyl]furan-3-yl]benzonitrile is CC1(C)OC(=O)C(c2ccc(OCc3ccc4ccccc4n3)cc2)=C1c1ccc(C#N)cc1.
What is the InChIKey of 4-[2,2-dimethyl-5-oxo-4-[4-(quinolin-2-ylmethoxy)phenyl]furan-3-yl]benzonitrile?
The InChIKey is XBSSOGOBTUXBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N2O3/c1-29(2)27(22-9-7-19(17-30)8-10-22)26(28(32)34-29)21-12-15-24(16-13-21)33-18-23-14-11-20-5-3-4-6-25(20)31-23/h3-16H,18H2,1-2H3.
What are the key properties of 4-[2,2-dimethyl-5-oxo-4-[4-(quinolin-2-ylmethoxy)phenyl]furan-3-yl]benzonitrile?
4-[2,2-dimethyl-5-oxo-4-[4-(quinolin-2-ylmethoxy)phenyl]furan-3-yl]benzonitrile has a molecular weight of 446.51 g/mol, XLogP of 5.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-dimethyl-5-oxo-4-[4-(quinolin-2-ylmethoxy)phenyl]furan-3-yl]benzonitrile is sourced from PubChem (CID 44595311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).