[5-(4-butoxy-3,5-dimethylphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate

C24H30FNO3 — CID 175296671

IUPAC[5-(4-butoxy-3,5-dimethylphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate
SMILESCCCCOc1c(C)cc(-c2cc3c(cc2F)C(OC(N)=O)C(C)(C)C3)cc1C
InChIInChI=1S/C24H30FNO3/c1-6-7-8-28-21-14(2)9-16(10-15(21)3)18-11-17-13-24(4,5)22(29-23(26)27)19(17)12-20(18)25/h9-12,22H,6-8,13H2,1-5H3,(H2,26,27)
InChIKeyPPRQRFLYKDUXJN-UHFFFAOYSA-N
MW399.51 g/mol
LogP6.01
Rot. Bonds6

About [5-(4-butoxy-3,5-dimethylphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate

[5-(4-butoxy-3,5-dimethylphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate (PubChem CID 175296671) has the molecular formula C24H30FNO3 and a molecular weight of 399.51 g/mol. Its IUPAC name is [5-(4-butoxy-3,5-dimethylphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate.

Molecular Properties

Compound Name[5-(4-butoxy-3,5-dimethylphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate
PubChem CID175296671
Molecular FormulaC24H30FNO3
Molecular Weight399.51 g/mol
Exact Mass399.22
IUPAC Name[5-(4-butoxy-3,5-dimethylphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate
SMILESCCCCOc1c(C)cc(-c2cc3c(cc2F)C(OC(N)=O)C(C)(C)C3)cc1C
InChIInChI=1S/C24H30FNO3/c1-6-7-8-28-21-14(2)9-16(10-15(21)3)18-11-17-13-24(4,5)22(29-23(26)27)19(17)12-20(18)25/h9-12,22H,6-8,13H2,1-5H3,(H2,26,27)
InChIKeyPPRQRFLYKDUXJN-UHFFFAOYSA-N
XLogP6.01
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.51
LogP ≤ 56.01
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

[(1R)-5-(3-butoxyphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate
CID 175498078
[5-(3,5-dimethyl-4-propoxyphenyl)-6-methoxy-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate
CID 175296774
[6-methoxy-5-(4-methoxy-3,5-dimethylphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate
CID 175296896
[5-(4-butoxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate
CID 175296580
[6-fluoro-5-(2-fluoro-4-methoxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate
CID 175296812
[5-(2-butoxy-5-fluorophenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate
CID 175296936
[(1R)-6-fluoro-5-(3-fluoro-4-propan-2-yloxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate
CID 175498082
[(1R)-2,2-dimethyl-5-(3-methyl-4-propoxyphenyl)-1,3-dihydroinden-1-yl] carbamate
CID 175498011
[(1R)-6-ethoxy-5-(4-ethoxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate
CID 175498027
[5-(2-chloro-4-methoxyphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate
CID 175296715
[(1R)-6-(4-ethylphenyl)-7-fluoro-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl] carbamate
CID 175497959
[(1R)-5-(3-chloro-4-propan-2-yloxyphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate
CID 175498021

Frequently Asked Questions

What is the IUPAC name of [5-(4-butoxy-3,5-dimethylphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate?
The IUPAC name of [5-(4-butoxy-3,5-dimethylphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate (CID 175296671) is [5-(4-butoxy-3,5-dimethylphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate.
What is the SMILES notation for [5-(4-butoxy-3,5-dimethylphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate?
The canonical SMILES for [5-(4-butoxy-3,5-dimethylphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate is CCCCOc1c(C)cc(-c2cc3c(cc2F)C(OC(N)=O)C(C)(C)C3)cc1C.
What is the InChIKey of [5-(4-butoxy-3,5-dimethylphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate?
The InChIKey is PPRQRFLYKDUXJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FNO3/c1-6-7-8-28-21-14(2)9-16(10-15(21)3)18-11-17-13-24(4,5)22(29-23(26)27)19(17)12-20(18)25/h9-12,22H,6-8,13H2,1-5H3,(H2,26,27).
What are the key properties of [5-(4-butoxy-3,5-dimethylphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate?
[5-(4-butoxy-3,5-dimethylphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate has a molecular weight of 399.51 g/mol, XLogP of 6.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-butoxy-3,5-dimethylphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate is sourced from PubChem (CID 175296671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).