ethyl (1R,3R)-3-(1,3-dioxoisoindol-2-yl)-7-fluoro-1,2,3,4-tetrahydronaphthalene-1-carboxylate

C21H18FNO4 — CID 67623568

IUPACethyl (1R,3R)-3-(1,3-dioxoisoindol-2-yl)-7-fluoro-1,2,3,4-tetrahydronaphthalene-1-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H](N2C(=O)c3ccccc3C2=O)Cc2ccc(F)cc21
InChIInChI=1S/C21H18FNO4/c1-2-27-21(26)18-11-14(9-12-7-8-13(22)10-17(12)18)23-19(24)15-5-3-4-6-16(15)20(23)25/h3-8,10,14,18H,2,9,11H2,1H3/t14-,18+/m0/s1
InChIKeyPWTJTTCOKOCKEX-KBXCAEBGSA-N
MW367.38 g/mol
LogP3.08
Rot. Bonds3

About ethyl (1R,3R)-3-(1,3-dioxoisoindol-2-yl)-7-fluoro-1,2,3,4-tetrahydronaphthalene-1-carboxylate

ethyl (1R,3R)-3-(1,3-dioxoisoindol-2-yl)-7-fluoro-1,2,3,4-tetrahydronaphthalene-1-carboxylate (PubChem CID 67623568) has the molecular formula C21H18FNO4 and a molecular weight of 367.38 g/mol. Its IUPAC name is ethyl (1R,3R)-3-(1,3-dioxoisoindol-2-yl)-7-fluoro-1,2,3,4-tetrahydronaphthalene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,3R)-3-(1,3-dioxoisoindol-2-yl)-7-fluoro-1,2,3,4-tetrahydronaphthalene-1-carboxylate
PubChem CID67623568
Molecular FormulaC21H18FNO4
Molecular Weight367.38 g/mol
Exact Mass367.12
IUPAC Nameethyl (1R,3R)-3-(1,3-dioxoisoindol-2-yl)-7-fluoro-1,2,3,4-tetrahydronaphthalene-1-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H](N2C(=O)c3ccccc3C2=O)Cc2ccc(F)cc21
InChIInChI=1S/C21H18FNO4/c1-2-27-21(26)18-11-14(9-12-7-8-13(22)10-17(12)18)23-19(24)15-5-3-4-6-16(15)20(23)25/h3-8,10,14,18H,2,9,11H2,1H3/t14-,18+/m0/s1
InChIKeyPWTJTTCOKOCKEX-KBXCAEBGSA-N
XLogP3.08
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,3R)-3-(1,3-dioxoisoindol-2-yl)-7-fluoro-1,2,3,4-tetrahydronaphthalene-1-carboxylate?
The IUPAC name of ethyl (1R,3R)-3-(1,3-dioxoisoindol-2-yl)-7-fluoro-1,2,3,4-tetrahydronaphthalene-1-carboxylate (CID 67623568) is ethyl (1R,3R)-3-(1,3-dioxoisoindol-2-yl)-7-fluoro-1,2,3,4-tetrahydronaphthalene-1-carboxylate.
What is the SMILES notation for ethyl (1R,3R)-3-(1,3-dioxoisoindol-2-yl)-7-fluoro-1,2,3,4-tetrahydronaphthalene-1-carboxylate?
The canonical SMILES for ethyl (1R,3R)-3-(1,3-dioxoisoindol-2-yl)-7-fluoro-1,2,3,4-tetrahydronaphthalene-1-carboxylate is CCOC(=O)[C@@H]1C[C@@H](N2C(=O)c3ccccc3C2=O)Cc2ccc(F)cc21.
What is the InChIKey of ethyl (1R,3R)-3-(1,3-dioxoisoindol-2-yl)-7-fluoro-1,2,3,4-tetrahydronaphthalene-1-carboxylate?
The InChIKey is PWTJTTCOKOCKEX-KBXCAEBGSA-N. The full InChI is InChI=1S/C21H18FNO4/c1-2-27-21(26)18-11-14(9-12-7-8-13(22)10-17(12)18)23-19(24)15-5-3-4-6-16(15)20(23)25/h3-8,10,14,18H,2,9,11H2,1H3/t14-,18+/m0/s1.
What are the key properties of ethyl (1R,3R)-3-(1,3-dioxoisoindol-2-yl)-7-fluoro-1,2,3,4-tetrahydronaphthalene-1-carboxylate?
ethyl (1R,3R)-3-(1,3-dioxoisoindol-2-yl)-7-fluoro-1,2,3,4-tetrahydronaphthalene-1-carboxylate has a molecular weight of 367.38 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,3R)-3-(1,3-dioxoisoindol-2-yl)-7-fluoro-1,2,3,4-tetrahydronaphthalene-1-carboxylate is sourced from PubChem (CID 67623568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).