tert-butyl N-[5-(3-ethylphenyl)-3-fluoro-2-(2-methylbutanoyl)phenyl]carbamate;molecular hydrogen

C24H32FNO3 — CID 176577937

IUPACtert-butyl N-[5-(3-ethylphenyl)-3-fluoro-2-(2-methylbutanoyl)phenyl]carbamate;molecular hydrogen
SMILESCCc1cccc(-c2cc(F)c(C(=O)C(C)CC)c(NC(=O)OC(C)(C)C)c2)c1.[H][H]
InChIInChI=1S/C24H30FNO3.H2/c1-7-15(3)22(27)21-19(25)13-18(17-11-9-10-16(8-2)12-17)14-20(21)26-23(28)29-24(4,5)6;/h9-15H,7-8H2,1-6H3,(H,26,28);1H
InChIKeySZNDCRJEMKOIMV-UHFFFAOYSA-N
MW401.52 g/mol
LogP6.88
Rot. Bonds6

About tert-butyl N-[5-(3-ethylphenyl)-3-fluoro-2-(2-methylbutanoyl)phenyl]carbamate;molecular hydrogen

tert-butyl N-[5-(3-ethylphenyl)-3-fluoro-2-(2-methylbutanoyl)phenyl]carbamate;molecular hydrogen (PubChem CID 176577937) has the molecular formula C24H32FNO3 and a molecular weight of 401.52 g/mol. Its IUPAC name is tert-butyl N-[5-(3-ethylphenyl)-3-fluoro-2-(2-methylbutanoyl)phenyl]carbamate;molecular hydrogen.

Molecular Properties

Compound Nametert-butyl N-[5-(3-ethylphenyl)-3-fluoro-2-(2-methylbutanoyl)phenyl]carbamate;molecular hydrogen
PubChem CID176577937
Molecular FormulaC24H32FNO3
Molecular Weight401.52 g/mol
Exact Mass401.24
IUPAC Nametert-butyl N-[5-(3-ethylphenyl)-3-fluoro-2-(2-methylbutanoyl)phenyl]carbamate;molecular hydrogen
SMILESCCc1cccc(-c2cc(F)c(C(=O)C(C)CC)c(NC(=O)OC(C)(C)C)c2)c1.[H][H]
InChIInChI=1S/C24H30FNO3.H2/c1-7-15(3)22(27)21-19(25)13-18(17-11-9-10-16(8-2)12-17)14-20(21)26-23(28)29-24(4,5)6;/h9-15H,7-8H2,1-6H3,(H,26,28);1H
InChIKeySZNDCRJEMKOIMV-UHFFFAOYSA-N
XLogP6.88
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.52
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(3-ethylphenyl)-3-fluoro-2-(2-methylbutanoyl)phenyl]carbamate;molecular hydrogen?
The IUPAC name of tert-butyl N-[5-(3-ethylphenyl)-3-fluoro-2-(2-methylbutanoyl)phenyl]carbamate;molecular hydrogen (CID 176577937) is tert-butyl N-[5-(3-ethylphenyl)-3-fluoro-2-(2-methylbutanoyl)phenyl]carbamate;molecular hydrogen.
What is the SMILES notation for tert-butyl N-[5-(3-ethylphenyl)-3-fluoro-2-(2-methylbutanoyl)phenyl]carbamate;molecular hydrogen?
The canonical SMILES for tert-butyl N-[5-(3-ethylphenyl)-3-fluoro-2-(2-methylbutanoyl)phenyl]carbamate;molecular hydrogen is CCc1cccc(-c2cc(F)c(C(=O)C(C)CC)c(NC(=O)OC(C)(C)C)c2)c1.[H][H].
What is the InChIKey of tert-butyl N-[5-(3-ethylphenyl)-3-fluoro-2-(2-methylbutanoyl)phenyl]carbamate;molecular hydrogen?
The InChIKey is SZNDCRJEMKOIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FNO3.H2/c1-7-15(3)22(27)21-19(25)13-18(17-11-9-10-16(8-2)12-17)14-20(21)26-23(28)29-24(4,5)6;/h9-15H,7-8H2,1-6H3,(H,26,28);1H.
What are the key properties of tert-butyl N-[5-(3-ethylphenyl)-3-fluoro-2-(2-methylbutanoyl)phenyl]carbamate;molecular hydrogen?
tert-butyl N-[5-(3-ethylphenyl)-3-fluoro-2-(2-methylbutanoyl)phenyl]carbamate;molecular hydrogen has a molecular weight of 401.52 g/mol, XLogP of 6.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(3-ethylphenyl)-3-fluoro-2-(2-methylbutanoyl)phenyl]carbamate;molecular hydrogen is sourced from PubChem (CID 176577937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).