[5-(2-butoxy-5-fluorophenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate

C22H26FNO3 — CID 175296936

IUPAC[5-(2-butoxy-5-fluorophenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate
SMILESCCCCOc1ccc(F)cc1-c1ccc2c(c1)CC(C)(C)C2OC(N)=O
InChIInChI=1S/C22H26FNO3/c1-4-5-10-26-19-9-7-16(23)12-18(19)14-6-8-17-15(11-14)13-22(2,3)20(17)27-21(24)25/h6-9,11-12,20H,4-5,10,13H2,1-3H3,(H2,24,25)
InChIKeyHPEATGQNANLSRW-UHFFFAOYSA-N
MW371.45 g/mol
LogP5.39
Rot. Bonds6

About [5-(2-butoxy-5-fluorophenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate

[5-(2-butoxy-5-fluorophenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate (PubChem CID 175296936) has the molecular formula C22H26FNO3 and a molecular weight of 371.45 g/mol. Its IUPAC name is [5-(2-butoxy-5-fluorophenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate.

Molecular Properties

Compound Name[5-(2-butoxy-5-fluorophenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate
PubChem CID175296936
Molecular FormulaC22H26FNO3
Molecular Weight371.45 g/mol
Exact Mass371.19
IUPAC Name[5-(2-butoxy-5-fluorophenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate
SMILESCCCCOc1ccc(F)cc1-c1ccc2c(c1)CC(C)(C)C2OC(N)=O
InChIInChI=1S/C22H26FNO3/c1-4-5-10-26-19-9-7-16(23)12-18(19)14-6-8-17-15(11-14)13-22(2,3)20(17)27-21(24)25/h6-9,11-12,20H,4-5,10,13H2,1-3H3,(H2,24,25)
InChIKeyHPEATGQNANLSRW-UHFFFAOYSA-N
XLogP5.39
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.45
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[5-(4-butoxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate
CID 175296580
[(1R)-2,2-dimethyl-5-(3-methyl-4-propoxyphenyl)-1,3-dihydroinden-1-yl] carbamate
CID 175498011
[5-[2-(methoxymethoxy)phenyl]-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate
CID 175296893
[(1R)-5-(3-butoxyphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate
CID 175498078
[2,2-dimethyl-5-[2-(trifluoromethoxy)phenyl]-1,3-dihydroinden-1-yl] carbamate
CID 175296610
[(1R)-6-ethoxy-5-(4-ethoxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate
CID 175498027
[5-(5-cyano-2-methoxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate
CID 175296942
[5-(4-butoxy-3,5-dimethylphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate
CID 175296671
[5-(3,4-dimethylphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate
CID 175296717
[5-(2,5-dichloro-4-pyridinyl)-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate
CID 175296930
[2,2-dimethyl-5-[4-(2-methylpropyl)phenyl]-1,3-dihydroinden-1-yl] carbamate
CID 175296612
[(1R)-6-fluoro-5-(3-fluoro-4-propan-2-yloxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate
CID 175498082

Frequently Asked Questions

What is the IUPAC name of [5-(2-butoxy-5-fluorophenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate?
The IUPAC name of [5-(2-butoxy-5-fluorophenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate (CID 175296936) is [5-(2-butoxy-5-fluorophenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate.
What is the SMILES notation for [5-(2-butoxy-5-fluorophenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate?
The canonical SMILES for [5-(2-butoxy-5-fluorophenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate is CCCCOc1ccc(F)cc1-c1ccc2c(c1)CC(C)(C)C2OC(N)=O.
What is the InChIKey of [5-(2-butoxy-5-fluorophenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate?
The InChIKey is HPEATGQNANLSRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FNO3/c1-4-5-10-26-19-9-7-16(23)12-18(19)14-6-8-17-15(11-14)13-22(2,3)20(17)27-21(24)25/h6-9,11-12,20H,4-5,10,13H2,1-3H3,(H2,24,25).
What are the key properties of [5-(2-butoxy-5-fluorophenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate?
[5-(2-butoxy-5-fluorophenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate has a molecular weight of 371.45 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-butoxy-5-fluorophenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate is sourced from PubChem (CID 175296936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).