tert-butyl N-[5-[(E)-2-(4-methylphenyl)ethenyl]-2,3-dihydro-1H-inden-2-yl]carbamate

C23H27NO2 — CID 22719634

IUPACtert-butyl N-[5-[(E)-2-(4-methylphenyl)ethenyl]-2,3-dihydro-1H-inden-2-yl]carbamate
SMILESCc1ccc(/C=C/c2ccc3c(c2)CC(NC(=O)OC(C)(C)C)C3)cc1
InChIInChI=1S/C23H27NO2/c1-16-5-7-17(8-6-16)9-10-18-11-12-19-14-21(15-20(19)13-18)24-22(25)26-23(2,3)4/h5-13,21H,14-15H2,1-4H3,(H,24,25)/b10-9+
InChIKeyUKSFEUBLRRQWCG-MDZDMXLPSA-N
MW349.47 g/mol
LogP5.16
Rot. Bonds3

About tert-butyl N-[5-[(E)-2-(4-methylphenyl)ethenyl]-2,3-dihydro-1H-inden-2-yl]carbamate

tert-butyl N-[5-[(E)-2-(4-methylphenyl)ethenyl]-2,3-dihydro-1H-inden-2-yl]carbamate (PubChem CID 22719634) has the molecular formula C23H27NO2 and a molecular weight of 349.47 g/mol. Its IUPAC name is tert-butyl N-[5-[(E)-2-(4-methylphenyl)ethenyl]-2,3-dihydro-1H-inden-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[(E)-2-(4-methylphenyl)ethenyl]-2,3-dihydro-1H-inden-2-yl]carbamate
PubChem CID22719634
Molecular FormulaC23H27NO2
Molecular Weight349.47 g/mol
Exact Mass349.20
IUPAC Nametert-butyl N-[5-[(E)-2-(4-methylphenyl)ethenyl]-2,3-dihydro-1H-inden-2-yl]carbamate
SMILESCc1ccc(/C=C/c2ccc3c(c2)CC(NC(=O)OC(C)(C)C)C3)cc1
InChIInChI=1S/C23H27NO2/c1-16-5-7-17(8-6-16)9-10-18-11-12-19-14-21(15-20(19)13-18)24-22(25)26-23(2,3)4/h5-13,21H,14-15H2,1-4H3,(H,24,25)/b10-9+
InChIKeyUKSFEUBLRRQWCG-MDZDMXLPSA-N
XLogP5.16
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.47
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(2-amino-2-(naphthalen-2-yl)ethyl)carbamate
CID 66523421
tert-butyl N-(5-cyano-2,3-dihydro-1H-inden-1-yl)carbamate
CID 69379444
tert-Butyl (5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-2-yl)carbamate
CID 89682200
Carbamic acid, N-[(1S)-4-cyano-2,3-dihydro-1H-inden-1-yl]-, 1,1-dimethylethyl ester
CID 67312959
tert-butyl N-(6-cyano-2,3-dihydro-1H-inden-1-yl)carbamate
CID 130119913
tert-butyl N-(1-amino-1-(naphthalen-2-yl)propan-2-yl)carbamate
CID 137698855
tert-butyl N-[(5-amino-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]carbamate
CID 137951523
tert-butyl N-[(1-amino-2,3-dihydro-1H-inden-5-yl)methyl]carbamate hydrochloride
CID 137963950
tert-butyl N-[(5-amino-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]carbamate hydrochloride
CID 138015563
tert-butyl N-(7-cyano-2,3-dihydro-1H-inden-1-yl)carbamate
CID 155973168
tert-butyl ((1S,2R,3S,4S)-4-methyl-2-(p-tolyl)-3-(trifluoromethyl)cyclopentyl)carbamate
CID 145453092
(R)-tert-Butyl (1-(naphthalen-1-yl)ethyl)carbamate
CID 25171739

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[(E)-2-(4-methylphenyl)ethenyl]-2,3-dihydro-1H-inden-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-[(E)-2-(4-methylphenyl)ethenyl]-2,3-dihydro-1H-inden-2-yl]carbamate (CID 22719634) is tert-butyl N-[5-[(E)-2-(4-methylphenyl)ethenyl]-2,3-dihydro-1H-inden-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[(E)-2-(4-methylphenyl)ethenyl]-2,3-dihydro-1H-inden-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-[(E)-2-(4-methylphenyl)ethenyl]-2,3-dihydro-1H-inden-2-yl]carbamate is Cc1ccc(/C=C/c2ccc3c(c2)CC(NC(=O)OC(C)(C)C)C3)cc1.
What is the InChIKey of tert-butyl N-[5-[(E)-2-(4-methylphenyl)ethenyl]-2,3-dihydro-1H-inden-2-yl]carbamate?
The InChIKey is UKSFEUBLRRQWCG-MDZDMXLPSA-N. The full InChI is InChI=1S/C23H27NO2/c1-16-5-7-17(8-6-16)9-10-18-11-12-19-14-21(15-20(19)13-18)24-22(25)26-23(2,3)4/h5-13,21H,14-15H2,1-4H3,(H,24,25)/b10-9+.
What are the key properties of tert-butyl N-[5-[(E)-2-(4-methylphenyl)ethenyl]-2,3-dihydro-1H-inden-2-yl]carbamate?
tert-butyl N-[5-[(E)-2-(4-methylphenyl)ethenyl]-2,3-dihydro-1H-inden-2-yl]carbamate has a molecular weight of 349.47 g/mol, XLogP of 5.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[(E)-2-(4-methylphenyl)ethenyl]-2,3-dihydro-1H-inden-2-yl]carbamate is sourced from PubChem (CID 22719634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).