ethyl 3-(1,3-dihydroisoindole-2-carbonyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate

C22H23NO3 — CID 67574521

IUPACethyl 3-(1,3-dihydroisoindole-2-carbonyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate
SMILESCCOC(=O)C1Cc2ccccc2CC1C(=O)N1Cc2ccccc2C1
InChIInChI=1S/C22H23NO3/c1-2-26-22(25)20-12-16-8-4-3-7-15(16)11-19(20)21(24)23-13-17-9-5-6-10-18(17)14-23/h3-10,19-20H,2,11-14H2,1H3
InChIKeyCYDIVVNRWIRBLG-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.12
Rot. Bonds3

About ethyl 3-(1,3-dihydroisoindole-2-carbonyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate

ethyl 3-(1,3-dihydroisoindole-2-carbonyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate (PubChem CID 67574521) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is ethyl 3-(1,3-dihydroisoindole-2-carbonyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(1,3-dihydroisoindole-2-carbonyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate
PubChem CID67574521
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC Nameethyl 3-(1,3-dihydroisoindole-2-carbonyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate
SMILESCCOC(=O)C1Cc2ccccc2CC1C(=O)N1Cc2ccccc2C1
InChIInChI=1S/C22H23NO3/c1-2-26-22(25)20-12-16-8-4-3-7-15(16)11-19(20)21(24)23-13-17-9-5-6-10-18(17)14-23/h3-10,19-20H,2,11-14H2,1H3
InChIKeyCYDIVVNRWIRBLG-UHFFFAOYSA-N
XLogP3.12
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,3aR,4R,4aS,8aR,9aS)-4-[3-(3,4-Dihydro-1H-isoquinolin-2-yl)-propyl]-3-methyl-decahydro-naphtho[2,3-c]furan-1-one
CID 44383064
(3aR,9aS)-2-[3-[benzyl(methyl)amino]propyl]-3a,4,9,9a-tetrahydrobenzo[f]isoindole-1,3-dione
CID 44818781
(1R,8R,9S,13S)-11-(4-methoxybutanoyl)-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylic acid
CID 44296960
Ethyl 16-(dimethylcarbamoyl)tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate
CID 49863449
diethyl (3aR,9R,9aS)-2-benzyl-9-methyl-3-oxo-6-(trifluoromethyl)-1,3a,9,9a-tetrahydrobenzo[f]isoindole-4,4-dicarboxylate
CID 162400619
Methyl (1s,4as,8ar)-5-[2-(2-benzyl-7-methyl-1-oxo-2,3-dihydro-1h-isoindol-4-yl)ethyl]-1,4a,6-trimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalene-1-carboxylate
CID 129752798
2-Benzyl-4-phenyl-3a,4,9,9a-tetrahydrobenzo[f]isoindole-1,3-dione
CID 139249404
(2S)-2-benzyl-4-(4-fluoro-1,3-dihydroisoindol-2-yl)-4-oxobutanoic acid
CID 22942359
5-fluoro-gamma-oxo-alpha(S)-(phenylmethyl)-2,3-dihydro-1H-isoindole-2-butanoic acid
CID 22942360
phenylmethyl 5-fluoro-gamma-oxo-alpha(S)-(phenylmethyl)-2,3-dihydro-1H-isoindole-2-butanoate
CID 22942369
ethyl (1R,3R)-3-(1,3-dioxoisoindol-2-yl)-7-fluoro-1,2,3,4-tetrahydronaphthalene-1-carboxylate
CID 67623568
Methyl 11-benzyl-1-(4-fluorophenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxylate
CID 139890046

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1,3-dihydroisoindole-2-carbonyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
The IUPAC name of ethyl 3-(1,3-dihydroisoindole-2-carbonyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate (CID 67574521) is ethyl 3-(1,3-dihydroisoindole-2-carbonyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate.
What is the SMILES notation for ethyl 3-(1,3-dihydroisoindole-2-carbonyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
The canonical SMILES for ethyl 3-(1,3-dihydroisoindole-2-carbonyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate is CCOC(=O)C1Cc2ccccc2CC1C(=O)N1Cc2ccccc2C1.
What is the InChIKey of ethyl 3-(1,3-dihydroisoindole-2-carbonyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
The InChIKey is CYDIVVNRWIRBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3/c1-2-26-22(25)20-12-16-8-4-3-7-15(16)11-19(20)21(24)23-13-17-9-5-6-10-18(17)14-23/h3-10,19-20H,2,11-14H2,1H3.
What are the key properties of ethyl 3-(1,3-dihydroisoindole-2-carbonyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
ethyl 3-(1,3-dihydroisoindole-2-carbonyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate has a molecular weight of 349.43 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1,3-dihydroisoindole-2-carbonyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate is sourced from PubChem (CID 67574521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).