1-phenylethyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate

C22H17NO5 — CID 16511063

IUPAC1-phenylethyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCC(OC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O)c1ccccc1
InChIInChI=1S/C22H17NO5/c1-14(15-6-3-2-4-7-15)28-22(26)16-9-10-18-19(12-16)21(25)23(20(18)24)13-17-8-5-11-27-17/h2-12,14H,13H2,1H3
InChIKeyVJVLCPXNGKDMKR-UHFFFAOYSA-N
MW375.38 g/mol
LogP3.99
Rot. Bonds5

About 1-phenylethyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate

1-phenylethyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 16511063) has the molecular formula C22H17NO5 and a molecular weight of 375.38 g/mol. Its IUPAC name is 1-phenylethyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name1-phenylethyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID16511063
Molecular FormulaC22H17NO5
Molecular Weight375.38 g/mol
Exact Mass375.11
IUPAC Name1-phenylethyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCC(OC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O)c1ccccc1
InChIInChI=1S/C22H17NO5/c1-14(15-6-3-2-4-7-15)28-22(26)16-9-10-18-19(12-16)21(25)23(20(18)24)13-17-8-5-11-27-17/h2-12,14H,13H2,1H3
InChIKeyVJVLCPXNGKDMKR-UHFFFAOYSA-N
XLogP3.99
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 2491051
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 2490847
2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 887709
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 24659813
[1-(2-chloroanilino)-1-oxopropan-2-yl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 46623355
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 2490856
1-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)ethyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 4854986
(2-ethoxy-2-oxoethyl) 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 27041622
(2-methoxyphenyl)methyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 7738829
2-(2-methylphenoxy)ethyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 7738804
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 2490568
[2-(diethylamino)-2-oxoethyl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 2490668

Frequently Asked Questions

What is the IUPAC name of 1-phenylethyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of 1-phenylethyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate (CID 16511063) is 1-phenylethyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for 1-phenylethyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for 1-phenylethyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate is CC(OC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O)c1ccccc1.
What is the InChIKey of 1-phenylethyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is VJVLCPXNGKDMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO5/c1-14(15-6-3-2-4-7-15)28-22(26)16-9-10-18-19(12-16)21(25)23(20(18)24)13-17-8-5-11-27-17/h2-12,14H,13H2,1H3.
What are the key properties of 1-phenylethyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate?
1-phenylethyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 375.38 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 16511063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).