ethyl N-[2-(2-methoxy-4-propan-2-ylphenyl)-1,3-dioxoinden-2-yl]carbamate

C22H23NO5 — CID 71477447

IUPACethyl N-[2-(2-methoxy-4-propan-2-ylphenyl)-1,3-dioxoinden-2-yl]carbamate
SMILESCCOC(=O)NC1(c2ccc(C(C)C)cc2OC)C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H23NO5/c1-5-28-21(26)23-22(17-11-10-14(13(2)3)12-18(17)27-4)19(24)15-8-6-7-9-16(15)20(22)25/h6-13H,5H2,1-4H3,(H,23,26)
InChIKeyNVCWYLPWQVTQRA-UHFFFAOYSA-N
MW381.43 g/mol
LogP3.84
Rot. Bonds5

About ethyl N-[2-(2-methoxy-4-propan-2-ylphenyl)-1,3-dioxoinden-2-yl]carbamate

ethyl N-[2-(2-methoxy-4-propan-2-ylphenyl)-1,3-dioxoinden-2-yl]carbamate (PubChem CID 71477447) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is ethyl N-[2-(2-methoxy-4-propan-2-ylphenyl)-1,3-dioxoinden-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-(2-methoxy-4-propan-2-ylphenyl)-1,3-dioxoinden-2-yl]carbamate
PubChem CID71477447
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Nameethyl N-[2-(2-methoxy-4-propan-2-ylphenyl)-1,3-dioxoinden-2-yl]carbamate
SMILESCCOC(=O)NC1(c2ccc(C(C)C)cc2OC)C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H23NO5/c1-5-28-21(26)23-22(17-11-10-14(13(2)3)12-18(17)27-4)19(24)15-8-6-7-9-16(15)20(22)25/h6-13H,5H2,1-4H3,(H,23,26)
InChIKeyNVCWYLPWQVTQRA-UHFFFAOYSA-N
XLogP3.84
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2-methoxy-4-propan-2-ylphenyl)-1,3-dioxoinden-2-yl]cyclopropanecarboxamide
CID 71477294
[2-(2-acetamido-1,3-dioxoinden-2-yl)-5-propan-2-ylphenyl] phenyl carbonate
CID 71478171
ethyl N-[(2-methoxy-4-propan-2-ylphenyl)methyl]carbamate
CID 110782911
ethyl 2-methoxy-4-propan-2-ylbenzoate
CID 116964804
N-[2-(2-hydroxy-4-propan-2-ylphenyl)-1,3-dioxoinden-2-yl]octanamide
CID 140639211
[2-[4-amino-1,3-dioxo-2-(pentanoylamino)inden-2-yl]-5-propan-2-ylphenyl] pentanoate;iron
CID 159565640
[2-(2-acetamido-1,3-dioxo-5,6-dihydroinden-2-yl)-5-propan-2-ylphenyl] methyl carbonate
CID 138714280
2-[2-[2-(hexanoylamino)-1,3-dioxoinden-2-yl]-5-propan-2-ylphenyl]hexanoic acid
CID 172692431
[2-(6-carboxyoxy-5,7-dioxocyclopenta[b]pyridin-6-yl)-5-propan-2-ylphenyl] ethyl carbonate
CID 90097599
ethyl N-[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]carbamate
CID 8962788
ethyl N-[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]carbamate
CID 8962784
methyl N-[(4bS,9bS)-4b-hydroxy-10-oxo-7-propan-2-ylindeno[1,2-b][1]benzofuran-9b-yl]carbamate
CID 140639208

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-(2-methoxy-4-propan-2-ylphenyl)-1,3-dioxoinden-2-yl]carbamate?
The IUPAC name of ethyl N-[2-(2-methoxy-4-propan-2-ylphenyl)-1,3-dioxoinden-2-yl]carbamate (CID 71477447) is ethyl N-[2-(2-methoxy-4-propan-2-ylphenyl)-1,3-dioxoinden-2-yl]carbamate.
What is the SMILES notation for ethyl N-[2-(2-methoxy-4-propan-2-ylphenyl)-1,3-dioxoinden-2-yl]carbamate?
The canonical SMILES for ethyl N-[2-(2-methoxy-4-propan-2-ylphenyl)-1,3-dioxoinden-2-yl]carbamate is CCOC(=O)NC1(c2ccc(C(C)C)cc2OC)C(=O)c2ccccc2C1=O.
What is the InChIKey of ethyl N-[2-(2-methoxy-4-propan-2-ylphenyl)-1,3-dioxoinden-2-yl]carbamate?
The InChIKey is NVCWYLPWQVTQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO5/c1-5-28-21(26)23-22(17-11-10-14(13(2)3)12-18(17)27-4)19(24)15-8-6-7-9-16(15)20(22)25/h6-13H,5H2,1-4H3,(H,23,26).
What are the key properties of ethyl N-[2-(2-methoxy-4-propan-2-ylphenyl)-1,3-dioxoinden-2-yl]carbamate?
ethyl N-[2-(2-methoxy-4-propan-2-ylphenyl)-1,3-dioxoinden-2-yl]carbamate has a molecular weight of 381.43 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-(2-methoxy-4-propan-2-ylphenyl)-1,3-dioxoinden-2-yl]carbamate is sourced from PubChem (CID 71477447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).