butyl N-[[4-(4-carbamoyl-3-hydroxyphenoxy)-3-fluorophenyl]methyl]-N-(3-methylbutyl)carbamate

C24H31FN2O5 — CID 70954809

IUPACbutyl N-[[4-(4-carbamoyl-3-hydroxyphenoxy)-3-fluorophenyl]methyl]-N-(3-methylbutyl)carbamate
SMILESCCCCOC(=O)N(CCC(C)C)Cc1ccc(Oc2ccc(C(N)=O)c(O)c2)c(F)c1
InChIInChI=1S/C24H31FN2O5/c1-4-5-12-31-24(30)27(11-10-16(2)3)15-17-6-9-22(20(25)13-17)32-18-7-8-19(23(26)29)21(28)14-18/h6-9,13-14,16,28H,4-5,10-12,15H2,1-3H3,(H2,26,29)
InChIKeyKAAKBNQSKBSOQL-UHFFFAOYSA-N
MW446.52 g/mol
LogP5.21
Rot. Bonds11

About butyl N-[[4-(4-carbamoyl-3-hydroxyphenoxy)-3-fluorophenyl]methyl]-N-(3-methylbutyl)carbamate

butyl N-[[4-(4-carbamoyl-3-hydroxyphenoxy)-3-fluorophenyl]methyl]-N-(3-methylbutyl)carbamate (PubChem CID 70954809) has the molecular formula C24H31FN2O5 and a molecular weight of 446.52 g/mol. Its IUPAC name is butyl N-[[4-(4-carbamoyl-3-hydroxyphenoxy)-3-fluorophenyl]methyl]-N-(3-methylbutyl)carbamate.

Molecular Properties

Compound Namebutyl N-[[4-(4-carbamoyl-3-hydroxyphenoxy)-3-fluorophenyl]methyl]-N-(3-methylbutyl)carbamate
PubChem CID70954809
Molecular FormulaC24H31FN2O5
Molecular Weight446.52 g/mol
Exact Mass446.22
IUPAC Namebutyl N-[[4-(4-carbamoyl-3-hydroxyphenoxy)-3-fluorophenyl]methyl]-N-(3-methylbutyl)carbamate
SMILESCCCCOC(=O)N(CCC(C)C)Cc1ccc(Oc2ccc(C(N)=O)c(O)c2)c(F)c1
InChIInChI=1S/C24H31FN2O5/c1-4-5-12-31-24(30)27(11-10-16(2)3)15-17-6-9-22(20(25)13-17)32-18-7-8-19(23(26)29)21(28)14-18/h6-9,13-14,16,28H,4-5,10-12,15H2,1-3H3,(H2,26,29)
InChIKeyKAAKBNQSKBSOQL-UHFFFAOYSA-N
XLogP5.21
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.52
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butyl N-[[4-(4-aminophenyl)-3-methylphenyl]methyl]-N-(3-methylbutyl)carbamate
CID 89135564
3-fluoro-4-[4-[[methyl(3-methylbutyl)amino]methyl]phenoxy]benzamide
CID 59729908
butyl N-(2-cyclopropylethyl)-N-[[4-[[(2E)-2-ethylidene-4-oxo-1,3-benzodioxin-7-yl]oxy]-3-fluorophenyl]methyl]carbamate
CID 70954672
3-fluoro-4-(4-hexylphenoxy)benzamide
CID 142415242
5-[2-fluoro-4-[(4-methylpentylamino)methyl]phenoxy]pyridine-2-carboxamide
CID 59730177
4-(bromomethyl)-1-(4-butylphenoxy)-2-fluorobenzene
CID 107089012
6-[4-[[cyclopropylmethyl(3-methylbutyl)amino]methyl]-2-fluorophenoxy]pyridine-3-carboxamide
CID 59730099
[4-(4-cyano-3-fluorophenoxy)phenyl]methyl-(3-methylbutyl)carbamic acid
CID 143075888
2-[2-[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]-2-oxoethoxy]-4-methylbenzamide
CID 24600784
3-hydroxy-4-(4-pentylphenoxy)benzamide
CID 166015390
3-[4-[2-[butoxycarbonyl(2-methylpropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230559
benzyl N-[(3S)-3-amino-4-(4-butoxyphenyl)butyl]-N-(2-methylpropyl)carbamate
CID 71159128

Frequently Asked Questions

What is the IUPAC name of butyl N-[[4-(4-carbamoyl-3-hydroxyphenoxy)-3-fluorophenyl]methyl]-N-(3-methylbutyl)carbamate?
The IUPAC name of butyl N-[[4-(4-carbamoyl-3-hydroxyphenoxy)-3-fluorophenyl]methyl]-N-(3-methylbutyl)carbamate (CID 70954809) is butyl N-[[4-(4-carbamoyl-3-hydroxyphenoxy)-3-fluorophenyl]methyl]-N-(3-methylbutyl)carbamate.
What is the SMILES notation for butyl N-[[4-(4-carbamoyl-3-hydroxyphenoxy)-3-fluorophenyl]methyl]-N-(3-methylbutyl)carbamate?
The canonical SMILES for butyl N-[[4-(4-carbamoyl-3-hydroxyphenoxy)-3-fluorophenyl]methyl]-N-(3-methylbutyl)carbamate is CCCCOC(=O)N(CCC(C)C)Cc1ccc(Oc2ccc(C(N)=O)c(O)c2)c(F)c1.
What is the InChIKey of butyl N-[[4-(4-carbamoyl-3-hydroxyphenoxy)-3-fluorophenyl]methyl]-N-(3-methylbutyl)carbamate?
The InChIKey is KAAKBNQSKBSOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN2O5/c1-4-5-12-31-24(30)27(11-10-16(2)3)15-17-6-9-22(20(25)13-17)32-18-7-8-19(23(26)29)21(28)14-18/h6-9,13-14,16,28H,4-5,10-12,15H2,1-3H3,(H2,26,29).
What are the key properties of butyl N-[[4-(4-carbamoyl-3-hydroxyphenoxy)-3-fluorophenyl]methyl]-N-(3-methylbutyl)carbamate?
butyl N-[[4-(4-carbamoyl-3-hydroxyphenoxy)-3-fluorophenyl]methyl]-N-(3-methylbutyl)carbamate has a molecular weight of 446.52 g/mol, XLogP of 5.21, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[[4-(4-carbamoyl-3-hydroxyphenoxy)-3-fluorophenyl]methyl]-N-(3-methylbutyl)carbamate is sourced from PubChem (CID 70954809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).