methyl N-[2-(4-fluorobenzoyl)-5-methylcyclohexa-2,5-dien-1-yl]-N-propan-2-ylcarbamate

C19H22FNO3 — CID 13205870

IUPACmethyl N-[2-(4-fluorobenzoyl)-5-methylcyclohexa-2,5-dien-1-yl]-N-propan-2-ylcarbamate
SMILESCOC(=O)N(C(C)C)C1C=C(C)CC=C1C(=O)c1ccc(F)cc1
InChIInChI=1S/C19H22FNO3/c1-12(2)21(19(23)24-4)17-11-13(3)5-10-16(17)18(22)14-6-8-15(20)9-7-14/h6-12,17H,5H2,1-4H3
InChIKeyXWYARKKDVJPOKL-UHFFFAOYSA-N
MW331.39 g/mol
LogP4.13
Rot. Bonds4

About methyl N-[2-(4-fluorobenzoyl)-5-methylcyclohexa-2,5-dien-1-yl]-N-propan-2-ylcarbamate

methyl N-[2-(4-fluorobenzoyl)-5-methylcyclohexa-2,5-dien-1-yl]-N-propan-2-ylcarbamate (PubChem CID 13205870) has the molecular formula C19H22FNO3 and a molecular weight of 331.39 g/mol. Its IUPAC name is methyl N-[2-(4-fluorobenzoyl)-5-methylcyclohexa-2,5-dien-1-yl]-N-propan-2-ylcarbamate.

Molecular Properties

Compound Namemethyl N-[2-(4-fluorobenzoyl)-5-methylcyclohexa-2,5-dien-1-yl]-N-propan-2-ylcarbamate
PubChem CID13205870
Molecular FormulaC19H22FNO3
Molecular Weight331.39 g/mol
Exact Mass331.16
IUPAC Namemethyl N-[2-(4-fluorobenzoyl)-5-methylcyclohexa-2,5-dien-1-yl]-N-propan-2-ylcarbamate
SMILESCOC(=O)N(C(C)C)C1C=C(C)CC=C1C(=O)c1ccc(F)cc1
InChIInChI=1S/C19H22FNO3/c1-12(2)21(19(23)24-4)17-11-13(3)5-10-16(17)18(22)14-6-8-15(20)9-7-14/h6-12,17H,5H2,1-4H3
InChIKeyXWYARKKDVJPOKL-UHFFFAOYSA-N
XLogP4.13
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[2-(4-fluorobenzoyl)-5-methylcyclohexa-2,5-dien-1-yl]-N-propan-2-ylcarbamate?
The IUPAC name of methyl N-[2-(4-fluorobenzoyl)-5-methylcyclohexa-2,5-dien-1-yl]-N-propan-2-ylcarbamate (CID 13205870) is methyl N-[2-(4-fluorobenzoyl)-5-methylcyclohexa-2,5-dien-1-yl]-N-propan-2-ylcarbamate.
What is the SMILES notation for methyl N-[2-(4-fluorobenzoyl)-5-methylcyclohexa-2,5-dien-1-yl]-N-propan-2-ylcarbamate?
The canonical SMILES for methyl N-[2-(4-fluorobenzoyl)-5-methylcyclohexa-2,5-dien-1-yl]-N-propan-2-ylcarbamate is COC(=O)N(C(C)C)C1C=C(C)CC=C1C(=O)c1ccc(F)cc1.
What is the InChIKey of methyl N-[2-(4-fluorobenzoyl)-5-methylcyclohexa-2,5-dien-1-yl]-N-propan-2-ylcarbamate?
The InChIKey is XWYARKKDVJPOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FNO3/c1-12(2)21(19(23)24-4)17-11-13(3)5-10-16(17)18(22)14-6-8-15(20)9-7-14/h6-12,17H,5H2,1-4H3.
What are the key properties of methyl N-[2-(4-fluorobenzoyl)-5-methylcyclohexa-2,5-dien-1-yl]-N-propan-2-ylcarbamate?
methyl N-[2-(4-fluorobenzoyl)-5-methylcyclohexa-2,5-dien-1-yl]-N-propan-2-ylcarbamate has a molecular weight of 331.39 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-(4-fluorobenzoyl)-5-methylcyclohexa-2,5-dien-1-yl]-N-propan-2-ylcarbamate is sourced from PubChem (CID 13205870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).