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

C29H22N2O3 — CID 59354772

IUPAC5-(4-isocyanophenyl)-2,2-dimethyl-4-[4-(quinolin-2-ylmethoxy)phenyl]furan-3-one
SMILES[C-]#[N+]c1ccc(C2=C(c3ccc(OCc4ccc5ccccc5n4)cc3)C(=O)C(C)(C)O2)cc1
InChIInChI=1S/C29H22N2O3/c1-29(2)28(32)26(27(34-29)21-9-13-22(30-3)14-10-21)20-11-16-24(17-12-20)33-18-23-15-8-19-6-4-5-7-25(19)31-23/h4-17H,18H2,1-2H3
InChIKeyYEFXWDMMDWRVAN-UHFFFAOYSA-N
MW446.51 g/mol
LogP6.61
Rot. Bonds5

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

5-(4-isocyanophenyl)-2,2-dimethyl-4-[4-(quinolin-2-ylmethoxy)phenyl]furan-3-one (PubChem CID 59354772) has the molecular formula C29H22N2O3 and a molecular weight of 446.51 g/mol. Its IUPAC name is 5-(4-isocyanophenyl)-2,2-dimethyl-4-[4-(quinolin-2-ylmethoxy)phenyl]furan-3-one.

Molecular Properties

Compound Name5-(4-isocyanophenyl)-2,2-dimethyl-4-[4-(quinolin-2-ylmethoxy)phenyl]furan-3-one
PubChem CID59354772
Molecular FormulaC29H22N2O3
Molecular Weight446.51 g/mol
Exact Mass446.16
IUPAC Name5-(4-isocyanophenyl)-2,2-dimethyl-4-[4-(quinolin-2-ylmethoxy)phenyl]furan-3-one
SMILES[C-]#[N+]c1ccc(C2=C(c3ccc(OCc4ccc5ccccc5n4)cc3)C(=O)C(C)(C)O2)cc1
InChIInChI=1S/C29H22N2O3/c1-29(2)28(32)26(27(34-29)21-9-13-22(30-3)14-10-21)20-11-16-24(17-12-20)33-18-23-15-8-19-6-4-5-7-25(19)31-23/h4-17H,18H2,1-2H3
InChIKeyYEFXWDMMDWRVAN-UHFFFAOYSA-N
XLogP6.61
TPSA52.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.51
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[4-(difluoromethoxy)phenyl]-2,2-dimethyl-4-[4-(quinolin-2-ylmethoxy)phenyl]furan-3-one
CID 130404190
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
2-[[4-[(4-propylphenyl)methoxy]phenoxy]methyl]quinoline
CID 57057623
[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
N-[4-(quinolin-2-ylmethoxy)phenyl]acetamide
CID 2747568
[4-(quinolin-2-ylmethoxy)phenyl]methyl methanesulfonate
CID 152710097
2-methyl-4-(quinolin-2-ylmethoxy)benzoic acid
CID 67896812

Frequently Asked Questions

What is the IUPAC name of 5-(4-isocyanophenyl)-2,2-dimethyl-4-[4-(quinolin-2-ylmethoxy)phenyl]furan-3-one?
The IUPAC name of 5-(4-isocyanophenyl)-2,2-dimethyl-4-[4-(quinolin-2-ylmethoxy)phenyl]furan-3-one (CID 59354772) is 5-(4-isocyanophenyl)-2,2-dimethyl-4-[4-(quinolin-2-ylmethoxy)phenyl]furan-3-one.
What is the SMILES notation for 5-(4-isocyanophenyl)-2,2-dimethyl-4-[4-(quinolin-2-ylmethoxy)phenyl]furan-3-one?
The canonical SMILES for 5-(4-isocyanophenyl)-2,2-dimethyl-4-[4-(quinolin-2-ylmethoxy)phenyl]furan-3-one is [C-]#[N+]c1ccc(C2=C(c3ccc(OCc4ccc5ccccc5n4)cc3)C(=O)C(C)(C)O2)cc1.
What is the InChIKey of 5-(4-isocyanophenyl)-2,2-dimethyl-4-[4-(quinolin-2-ylmethoxy)phenyl]furan-3-one?
The InChIKey is YEFXWDMMDWRVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N2O3/c1-29(2)28(32)26(27(34-29)21-9-13-22(30-3)14-10-21)20-11-16-24(17-12-20)33-18-23-15-8-19-6-4-5-7-25(19)31-23/h4-17H,18H2,1-2H3.
What are the key properties of 5-(4-isocyanophenyl)-2,2-dimethyl-4-[4-(quinolin-2-ylmethoxy)phenyl]furan-3-one?
5-(4-isocyanophenyl)-2,2-dimethyl-4-[4-(quinolin-2-ylmethoxy)phenyl]furan-3-one has a molecular weight of 446.51 g/mol, XLogP of 6.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-isocyanophenyl)-2,2-dimethyl-4-[4-(quinolin-2-ylmethoxy)phenyl]furan-3-one is sourced from PubChem (CID 59354772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).