ethyl 4-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate

C18H19NO4 — CID 2731156

IUPACethyl 4-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)C3CC=C(C)CC3C2=O)cc1
InChIInChI=1S/C18H19NO4/c1-3-23-18(22)12-5-7-13(8-6-12)19-16(20)14-9-4-11(2)10-15(14)17(19)21/h4-8,14-15H,3,9-10H2,1-2H3
InChIKeyRHQNHNCJJDZFBL-UHFFFAOYSA-N
MW313.35 g/mol
LogP2.71
Rot. Bonds3

About ethyl 4-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate

ethyl 4-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate (PubChem CID 2731156) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is ethyl 4-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate
PubChem CID2731156
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Nameethyl 4-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)C3CC=C(C)CC3C2=O)cc1
InChIInChI=1S/C18H19NO4/c1-3-23-18(22)12-5-7-13(8-6-12)19-16(20)14-9-4-11(2)10-15(14)17(19)21/h4-8,14-15H,3,9-10H2,1-2H3
InChIKeyRHQNHNCJJDZFBL-UHFFFAOYSA-N
XLogP2.71
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Padimate-O
CID 30541
Ethyl 4-(dimethylamino)benzoate
CID 25127
Benzoic acid, 4-(dimethylamino)-, pentyl ester
CID 26890
Ethyl 4-(benzoylamino)benzoate
CID 12914
4-(2,5-Dioxopyrrolidin-1-yl)benzoic acid
CID 351361
Isoamyl 4-N,N-dimethylaminobenzoate
CID 88836
Ethyl 4-(3-oxoisothiazol-2(3H)-yl)benzoate
CID 4381769
4-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)benzoic acid
CID 246499
Ethyl 4-maleimidobenzoate
CID 286520
4-Phenylacetylamino-benzoic acid methyl ester
CID 669121
Octyl p-dimethylaminobenzoate
CID 42851
4'-(Ethoxycarbonyl)succinanilic acid
CID 350282

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate?
The IUPAC name of ethyl 4-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate (CID 2731156) is ethyl 4-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate.
What is the SMILES notation for ethyl 4-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate?
The canonical SMILES for ethyl 4-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate is CCOC(=O)c1ccc(N2C(=O)C3CC=C(C)CC3C2=O)cc1.
What is the InChIKey of ethyl 4-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate?
The InChIKey is RHQNHNCJJDZFBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-3-23-18(22)12-5-7-13(8-6-12)19-16(20)14-9-4-11(2)10-15(14)17(19)21/h4-8,14-15H,3,9-10H2,1-2H3.
What are the key properties of ethyl 4-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate?
ethyl 4-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate has a molecular weight of 313.35 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzoate is sourced from PubChem (CID 2731156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).