methyl 2-(4-methoxyphenyl)-1,3-dihydroisoindole-1-carboxylate

C17H17NO3 — CID 46945912

IUPACmethyl 2-(4-methoxyphenyl)-1,3-dihydroisoindole-1-carboxylate
SMILESCOC(=O)C1c2ccccc2CN1c1ccc(OC)cc1
InChIInChI=1S/C17H17NO3/c1-20-14-9-7-13(8-10-14)18-11-12-5-3-4-6-15(12)16(18)17(19)21-2/h3-10,16H,11H2,1-2H3
InChIKeyQJZSRLIDQHHCQD-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.93
Rot. Bonds3

About methyl 2-(4-methoxyphenyl)-1,3-dihydroisoindole-1-carboxylate

methyl 2-(4-methoxyphenyl)-1,3-dihydroisoindole-1-carboxylate (PubChem CID 46945912) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is methyl 2-(4-methoxyphenyl)-1,3-dihydroisoindole-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-methoxyphenyl)-1,3-dihydroisoindole-1-carboxylate
PubChem CID46945912
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Namemethyl 2-(4-methoxyphenyl)-1,3-dihydroisoindole-1-carboxylate
SMILESCOC(=O)C1c2ccccc2CN1c1ccc(OC)cc1
InChIInChI=1S/C17H17NO3/c1-20-14-9-7-13(8-10-14)18-11-12-5-3-4-6-15(12)16(18)17(19)21-2/h3-10,16H,11H2,1-2H3
InChIKeyQJZSRLIDQHHCQD-UHFFFAOYSA-N
XLogP2.93
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(1-methoxycarbonyl-1,3-dihydroisoindol-2-yl)-methylborinic acid
CID 140807943
methyl (2S)-1-(4-methoxyphenyl)aziridine-2-carboxylate
CID 102355680
2-[(1R)-2-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-1-yl]prop-2-enenitrile
CID 102289180
methyl (2S)-1-(4-methoxyphenyl)pyrrolidine-2-carboxylate
CID 96706526
dimethyl (1S,3S,3aR,11bS)-2-(4-methoxyphenyl)-1,3,3a,11b-tetrahydrophenanthro[9,10-c]pyrrole-1,3-dicarboxylate
CID 26475940
dimethyl (2S,3S)-1-(4-methoxyphenyl)aziridine-2,3-dicarboxylate
CID 15349099
4-methoxy-N-(2-methyl-2,3-dihydro-1H-inden-1-yl)benzamide
CID 5152197
ethyl 7-methoxy-4-oxo-2-phenyl-1,3-dihydroisoquinoline-3-carboxylate
CID 22507161
dimethyl (1S,2S,3S)-4-bromo-3-[(4-methoxybenzoyl)amino]cyclohex-4-ene-1,2-dicarboxylate
CID 135009118
2-(4-methoxyphenyl)-1-(4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 110750590
cyclopropyl-[1-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 53167598
cyclopropyl-[(1S)-1-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 95101735

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-methoxyphenyl)-1,3-dihydroisoindole-1-carboxylate?
The IUPAC name of methyl 2-(4-methoxyphenyl)-1,3-dihydroisoindole-1-carboxylate (CID 46945912) is methyl 2-(4-methoxyphenyl)-1,3-dihydroisoindole-1-carboxylate.
What is the SMILES notation for methyl 2-(4-methoxyphenyl)-1,3-dihydroisoindole-1-carboxylate?
The canonical SMILES for methyl 2-(4-methoxyphenyl)-1,3-dihydroisoindole-1-carboxylate is COC(=O)C1c2ccccc2CN1c1ccc(OC)cc1.
What is the InChIKey of methyl 2-(4-methoxyphenyl)-1,3-dihydroisoindole-1-carboxylate?
The InChIKey is QJZSRLIDQHHCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3/c1-20-14-9-7-13(8-10-14)18-11-12-5-3-4-6-15(12)16(18)17(19)21-2/h3-10,16H,11H2,1-2H3.
What are the key properties of methyl 2-(4-methoxyphenyl)-1,3-dihydroisoindole-1-carboxylate?
methyl 2-(4-methoxyphenyl)-1,3-dihydroisoindole-1-carboxylate has a molecular weight of 283.33 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-methoxyphenyl)-1,3-dihydroisoindole-1-carboxylate is sourced from PubChem (CID 46945912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).