[4-[[3-hydroxy-4-(2-methylpropanoyl)-2-(trifluoromethyl)phenoxy]methyl]-2-methylphenyl]methyl-methylcarbamic acid

C22H24F3NO5 — CID 151606628

IUPAC[4-[[3-hydroxy-4-(2-methylpropanoyl)-2-(trifluoromethyl)phenoxy]methyl]-2-methylphenyl]methyl-methylcarbamic acid
SMILESCc1cc(COc2ccc(C(=O)C(C)C)c(O)c2C(F)(F)F)ccc1CN(C)C(=O)O
InChIInChI=1S/C22H24F3NO5/c1-12(2)19(27)16-7-8-17(18(20(16)28)22(23,24)25)31-11-14-5-6-15(13(3)9-14)10-26(4)21(29)30/h5-9,12,28H,10-11H2,1-4H3,(H,29,30)
InChIKeyQLPLYWKLWXREGT-UHFFFAOYSA-N
MW439.43 g/mol
LogP5.25
Rot. Bonds7

About [4-[[3-hydroxy-4-(2-methylpropanoyl)-2-(trifluoromethyl)phenoxy]methyl]-2-methylphenyl]methyl-methylcarbamic acid

[4-[[3-hydroxy-4-(2-methylpropanoyl)-2-(trifluoromethyl)phenoxy]methyl]-2-methylphenyl]methyl-methylcarbamic acid (PubChem CID 151606628) has the molecular formula C22H24F3NO5 and a molecular weight of 439.43 g/mol. Its IUPAC name is [4-[[3-hydroxy-4-(2-methylpropanoyl)-2-(trifluoromethyl)phenoxy]methyl]-2-methylphenyl]methyl-methylcarbamic acid.

Molecular Properties

Compound Name[4-[[3-hydroxy-4-(2-methylpropanoyl)-2-(trifluoromethyl)phenoxy]methyl]-2-methylphenyl]methyl-methylcarbamic acid
PubChem CID151606628
Molecular FormulaC22H24F3NO5
Molecular Weight439.43 g/mol
Exact Mass439.16
IUPAC Name[4-[[3-hydroxy-4-(2-methylpropanoyl)-2-(trifluoromethyl)phenoxy]methyl]-2-methylphenyl]methyl-methylcarbamic acid
SMILESCc1cc(COc2ccc(C(=O)C(C)C)c(O)c2C(F)(F)F)ccc1CN(C)C(=O)O
InChIInChI=1S/C22H24F3NO5/c1-12(2)19(27)16-7-8-17(18(20(16)28)22(23,24)25)31-11-14-5-6-15(13(3)9-14)10-26(4)21(29)30/h5-9,12,28H,10-11H2,1-4H3,(H,29,30)
InChIKeyQLPLYWKLWXREGT-UHFFFAOYSA-N
XLogP5.25
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.43
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[[4-[[3-(diaminomethyl)phenyl]methyl]phenyl]methoxy]-2-hydroxy-3-(trifluoromethyl)phenyl]ethanone
CID 143234157
N-[[3-[[4-acetyl-3-hydroxy-2-(trifluoromethyl)phenoxy]methyl]phenyl]methyl]formamide;hydrochloride
CID 87458790
4-[(2-hydroxyphenoxy)methyl]-2-(trifluoromethyl)benzoic acid
CID 117220275
2-[4-[(4-fluorophenyl)methoxy]-3-methylphenyl]acetic acid
CID 82051629
2-methyl-4-[[4-(trifluoromethyl)phenoxy]methyl]benzoic acid
CID 117220530
1-[2-chloro-4-phenylmethoxy-3-(trifluoromethyl)phenyl]ethanone
CID 91863406
(2-methoxy-5-methylphenyl)methyl-methylcarbamic acid
CID 115170937
2-[(4-methoxy-3-methylphenyl)methyl-methylamino]-2-oxoacetic acid
CID 82129654
2,2,2-trifluoroethyl N-[(2,4-dimethylphenyl)methyl]-N-methylcarbamate
CID 65168937
(2,4-dimethyl-5-sulfanylphenyl)methyl-methylcarbamic acid
CID 172787778
[2-[(4-ethyl-2-methylphenoxy)methyl]-3-(trifluoromethyl)phenyl] propanoate
CID 122649443
[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl-methylcarbamic acid
CID 68873856

Frequently Asked Questions

What is the IUPAC name of [4-[[3-hydroxy-4-(2-methylpropanoyl)-2-(trifluoromethyl)phenoxy]methyl]-2-methylphenyl]methyl-methylcarbamic acid?
The IUPAC name of [4-[[3-hydroxy-4-(2-methylpropanoyl)-2-(trifluoromethyl)phenoxy]methyl]-2-methylphenyl]methyl-methylcarbamic acid (CID 151606628) is [4-[[3-hydroxy-4-(2-methylpropanoyl)-2-(trifluoromethyl)phenoxy]methyl]-2-methylphenyl]methyl-methylcarbamic acid.
What is the SMILES notation for [4-[[3-hydroxy-4-(2-methylpropanoyl)-2-(trifluoromethyl)phenoxy]methyl]-2-methylphenyl]methyl-methylcarbamic acid?
The canonical SMILES for [4-[[3-hydroxy-4-(2-methylpropanoyl)-2-(trifluoromethyl)phenoxy]methyl]-2-methylphenyl]methyl-methylcarbamic acid is Cc1cc(COc2ccc(C(=O)C(C)C)c(O)c2C(F)(F)F)ccc1CN(C)C(=O)O.
What is the InChIKey of [4-[[3-hydroxy-4-(2-methylpropanoyl)-2-(trifluoromethyl)phenoxy]methyl]-2-methylphenyl]methyl-methylcarbamic acid?
The InChIKey is QLPLYWKLWXREGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3NO5/c1-12(2)19(27)16-7-8-17(18(20(16)28)22(23,24)25)31-11-14-5-6-15(13(3)9-14)10-26(4)21(29)30/h5-9,12,28H,10-11H2,1-4H3,(H,29,30).
What are the key properties of [4-[[3-hydroxy-4-(2-methylpropanoyl)-2-(trifluoromethyl)phenoxy]methyl]-2-methylphenyl]methyl-methylcarbamic acid?
[4-[[3-hydroxy-4-(2-methylpropanoyl)-2-(trifluoromethyl)phenoxy]methyl]-2-methylphenyl]methyl-methylcarbamic acid has a molecular weight of 439.43 g/mol, XLogP of 5.25, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-hydroxy-4-(2-methylpropanoyl)-2-(trifluoromethyl)phenoxy]methyl]-2-methylphenyl]methyl-methylcarbamic acid is sourced from PubChem (CID 151606628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).