3-[4-[(3,4-difluorophenoxy)methyl]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid

C30H33F2NO4 — CID 23016869

IUPAC3-[4-[(3,4-difluorophenoxy)methyl]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid
SMILESCc1cc(C)cc(C(CC(C)C)NC(=O)c2cc(COc3ccc(F)c(F)c3)ccc2CCC(=O)O)c1
InChIInChI=1S/C30H33F2NO4/c1-18(2)11-28(23-13-19(3)12-20(4)14-23)33-30(36)25-15-21(5-6-22(25)7-10-29(34)35)17-37-24-8-9-26(31)27(32)16-24/h5-6,8-9,12-16,18,28H,7,10-11,17H2,1-4H3,(H,33,36)(H,34,35)
InChIKeyAETRTPVWFFIQJU-UHFFFAOYSA-N
MW509.59 g/mol
LogP6.70
Rot. Bonds11

About 3-[4-[(3,4-difluorophenoxy)methyl]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid

3-[4-[(3,4-difluorophenoxy)methyl]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid (PubChem CID 23016869) has the molecular formula C30H33F2NO4 and a molecular weight of 509.59 g/mol. Its IUPAC name is 3-[4-[(3,4-difluorophenoxy)methyl]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(3,4-difluorophenoxy)methyl]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid
PubChem CID23016869
Molecular FormulaC30H33F2NO4
Molecular Weight509.59 g/mol
Exact Mass509.24
IUPAC Name3-[4-[(3,4-difluorophenoxy)methyl]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid
SMILESCc1cc(C)cc(C(CC(C)C)NC(=O)c2cc(COc3ccc(F)c(F)c3)ccc2CCC(=O)O)c1
InChIInChI=1S/C30H33F2NO4/c1-18(2)11-28(23-13-19(3)12-20(4)14-23)33-30(36)25-15-21(5-6-22(25)7-10-29(34)35)17-37-24-8-9-26(31)27(32)16-24/h5-6,8-9,12-16,18,28H,7,10-11,17H2,1-4H3,(H,33,36)(H,34,35)
InChIKeyAETRTPVWFFIQJU-UHFFFAOYSA-N
XLogP6.70
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.59
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3,4-difluorophenoxy)methyl]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[(3,4-difluorophenoxy)methyl]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid (CID 23016869) is 3-[4-[(3,4-difluorophenoxy)methyl]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(3,4-difluorophenoxy)methyl]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[(3,4-difluorophenoxy)methyl]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid is Cc1cc(C)cc(C(CC(C)C)NC(=O)c2cc(COc3ccc(F)c(F)c3)ccc2CCC(=O)O)c1.
What is the InChIKey of 3-[4-[(3,4-difluorophenoxy)methyl]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid?
The InChIKey is AETRTPVWFFIQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F2NO4/c1-18(2)11-28(23-13-19(3)12-20(4)14-23)33-30(36)25-15-21(5-6-22(25)7-10-29(34)35)17-37-24-8-9-26(31)27(32)16-24/h5-6,8-9,12-16,18,28H,7,10-11,17H2,1-4H3,(H,33,36)(H,34,35).
What are the key properties of 3-[4-[(3,4-difluorophenoxy)methyl]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid?
3-[4-[(3,4-difluorophenoxy)methyl]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid has a molecular weight of 509.59 g/mol, XLogP of 6.70, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3,4-difluorophenoxy)methyl]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid is sourced from PubChem (CID 23016869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).