5,6,7,8-tetrahydronaphthalen-2-yl 3-(1,3-dioxoisoindol-2-yl)propanoate

C21H19NO4 — CID 110493689

IUPAC5,6,7,8-tetrahydronaphthalen-2-yl 3-(1,3-dioxoisoindol-2-yl)propanoate
SMILESO=C(CCN1C(=O)c2ccccc2C1=O)Oc1ccc2c(c1)CCCC2
InChIInChI=1S/C21H19NO4/c23-19(26-16-10-9-14-5-1-2-6-15(14)13-16)11-12-22-20(24)17-7-3-4-8-18(17)21(22)25/h3-4,7-10,13H,1-2,5-6,11-12H2
InChIKeyQDLURDZENJNTCN-UHFFFAOYSA-N
MW349.39 g/mol
LogP3.16
Rot. Bonds4

About 5,6,7,8-tetrahydronaphthalen-2-yl 3-(1,3-dioxoisoindol-2-yl)propanoate

5,6,7,8-tetrahydronaphthalen-2-yl 3-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 110493689) has the molecular formula C21H19NO4 and a molecular weight of 349.39 g/mol. Its IUPAC name is 5,6,7,8-tetrahydronaphthalen-2-yl 3-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name5,6,7,8-tetrahydronaphthalen-2-yl 3-(1,3-dioxoisoindol-2-yl)propanoate
PubChem CID110493689
Molecular FormulaC21H19NO4
Molecular Weight349.39 g/mol
Exact Mass349.13
IUPAC Name5,6,7,8-tetrahydronaphthalen-2-yl 3-(1,3-dioxoisoindol-2-yl)propanoate
SMILESO=C(CCN1C(=O)c2ccccc2C1=O)Oc1ccc2c(c1)CCCC2
InChIInChI=1S/C21H19NO4/c23-19(26-16-10-9-14-5-1-2-6-15(14)13-16)11-12-22-20(24)17-7-3-4-8-18(17)21(22)25/h3-4,7-10,13H,1-2,5-6,11-12H2
InChIKeyQDLURDZENJNTCN-UHFFFAOYSA-N
XLogP3.16
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 18205232
(4-hydroxyphenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 23906269
(4-chlorophenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 2133038
[4-(4-methylphenyl)phenyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 1184334
1-O-methyl 4-O-(5,6,7,8-tetrahydronaphthalen-2-yl) butanedioate
CID 94274501
(3-propan-2-ylphenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 8908855
3-(1,3-dioxoisoindol-2-yl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide
CID 2939362
(4-bromophenyl) 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 1303817
5,6,7,8-tetrahydronaphthalen-2-yl 2-methoxyacetate
CID 110493686
N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 113081978
2,3-dihydro-1H-inden-5-yl 2-(2-phenylphenoxy)acetate
CID 7921102
methyl (E)-2-cyano-3-[3-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]phenyl]prop-2-enoate
CID 19197240

Frequently Asked Questions

What is the IUPAC name of 5,6,7,8-tetrahydronaphthalen-2-yl 3-(1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of 5,6,7,8-tetrahydronaphthalen-2-yl 3-(1,3-dioxoisoindol-2-yl)propanoate (CID 110493689) is 5,6,7,8-tetrahydronaphthalen-2-yl 3-(1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for 5,6,7,8-tetrahydronaphthalen-2-yl 3-(1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for 5,6,7,8-tetrahydronaphthalen-2-yl 3-(1,3-dioxoisoindol-2-yl)propanoate is O=C(CCN1C(=O)c2ccccc2C1=O)Oc1ccc2c(c1)CCCC2.
What is the InChIKey of 5,6,7,8-tetrahydronaphthalen-2-yl 3-(1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is QDLURDZENJNTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4/c23-19(26-16-10-9-14-5-1-2-6-15(14)13-16)11-12-22-20(24)17-7-3-4-8-18(17)21(22)25/h3-4,7-10,13H,1-2,5-6,11-12H2.
What are the key properties of 5,6,7,8-tetrahydronaphthalen-2-yl 3-(1,3-dioxoisoindol-2-yl)propanoate?
5,6,7,8-tetrahydronaphthalen-2-yl 3-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 349.39 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7,8-tetrahydronaphthalen-2-yl 3-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 110493689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).