(5-benzoylfuran-3-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate

C22H24O4 — CID 20571112

IUPAC(5-benzoylfuran-3-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
SMILESCC(C)=CC1C(C(=O)OCc2coc(C(=O)c3ccccc3)c2)C1(C)C
InChIInChI=1S/C22H24O4/c1-14(2)10-17-19(22(17,3)4)21(24)26-13-15-11-18(25-12-15)20(23)16-8-6-5-7-9-16/h5-12,17,19H,13H2,1-4H3
InChIKeyXYRLZUXXUVQEDR-UHFFFAOYSA-N
MW352.43 g/mol
LogP4.79
Rot. Bonds6

About (5-benzoylfuran-3-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate

(5-benzoylfuran-3-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate (PubChem CID 20571112) has the molecular formula C22H24O4 and a molecular weight of 352.43 g/mol. Its IUPAC name is (5-benzoylfuran-3-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Name(5-benzoylfuran-3-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
PubChem CID20571112
Molecular FormulaC22H24O4
Molecular Weight352.43 g/mol
Exact Mass352.17
IUPAC Name(5-benzoylfuran-3-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
SMILESCC(C)=CC1C(C(=O)OCc2coc(C(=O)c3ccccc3)c2)C1(C)C
InChIInChI=1S/C22H24O4/c1-14(2)10-17-19(22(17,3)4)21(24)26-13-15-11-18(25-12-15)20(23)16-8-6-5-7-9-16/h5-12,17,19H,13H2,1-4H3
InChIKeyXYRLZUXXUVQEDR-UHFFFAOYSA-N
XLogP4.79
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

trans-benzyl (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 139984141
(5-prop-2-ynylfuran-3-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 23336343
trans-(5-benzylfuran-3-yl)methyl (1R,3R)-3-(2,2-difluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 54142900
N'-benzoyl-N'-tert-butyl-4-chlorobenzohydrazide;cis-(5-benzylfuran-3-yl)methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 70012599
trans-furan-2-ylmethyl (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 57264655
(3-ethoxyphenyl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 78178180
(3-benzylphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 12944761
(5-benzylfuran-3-yl)methyl 3-[(E)-2-cyclopentylethenyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 23447064
cis-benzyl (1R,3R)-3-ethenyl-2,2-dimethylcyclopropane-1-carboxylate
CID 78324671
cis-(2-phenoxy-1,3-thiazol-5-yl)methyl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 57224809
(3-methylquinoxalin-2-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 56809522
trans-(1-phenyl-1,2,4-triazol-3-yl)methyl (1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 97254444

Frequently Asked Questions

What is the IUPAC name of (5-benzoylfuran-3-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The IUPAC name of (5-benzoylfuran-3-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate (CID 20571112) is (5-benzoylfuran-3-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate.
What is the SMILES notation for (5-benzoylfuran-3-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The canonical SMILES for (5-benzoylfuran-3-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate is CC(C)=CC1C(C(=O)OCc2coc(C(=O)c3ccccc3)c2)C1(C)C.
What is the InChIKey of (5-benzoylfuran-3-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
The InChIKey is XYRLZUXXUVQEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O4/c1-14(2)10-17-19(22(17,3)4)21(24)26-13-15-11-18(25-12-15)20(23)16-8-6-5-7-9-16/h5-12,17,19H,13H2,1-4H3.
What are the key properties of (5-benzoylfuran-3-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate?
(5-benzoylfuran-3-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate has a molecular weight of 352.43 g/mol, XLogP of 4.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-benzoylfuran-3-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 20571112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).