3-[4-[(2,5-dimethylphenoxy)methyl]-2-[[4-[2-(2-fluorophenyl)ethyl]oxan-4-yl]carbamoyl]phenyl]propanoic acid

C32H36FNO5 — CID 11756889

IUPAC3-[4-[(2,5-dimethylphenoxy)methyl]-2-[[4-[2-(2-fluorophenyl)ethyl]oxan-4-yl]carbamoyl]phenyl]propanoic acid
SMILESCc1ccc(C)c(OCc2ccc(CCC(=O)O)c(C(=O)NC3(CCc4ccccc4F)CCOCC3)c2)c1
InChIInChI=1S/C32H36FNO5/c1-22-7-8-23(2)29(19-22)39-21-24-9-10-25(11-12-30(35)36)27(20-24)31(37)34-32(15-17-38-18-16-32)14-13-26-5-3-4-6-28(26)33/h3-10,19-20H,11-18,21H2,1-2H3,(H,34,37)(H,35,36)
InChIKeyDJWUZVAFZDSMGK-UHFFFAOYSA-N
MW533.64 g/mol
LogP5.95
Rot. Bonds11

About 3-[4-[(2,5-dimethylphenoxy)methyl]-2-[[4-[2-(2-fluorophenyl)ethyl]oxan-4-yl]carbamoyl]phenyl]propanoic acid

3-[4-[(2,5-dimethylphenoxy)methyl]-2-[[4-[2-(2-fluorophenyl)ethyl]oxan-4-yl]carbamoyl]phenyl]propanoic acid (PubChem CID 11756889) has the molecular formula C32H36FNO5 and a molecular weight of 533.64 g/mol. Its IUPAC name is 3-[4-[(2,5-dimethylphenoxy)methyl]-2-[[4-[2-(2-fluorophenyl)ethyl]oxan-4-yl]carbamoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(2,5-dimethylphenoxy)methyl]-2-[[4-[2-(2-fluorophenyl)ethyl]oxan-4-yl]carbamoyl]phenyl]propanoic acid
PubChem CID11756889
Molecular FormulaC32H36FNO5
Molecular Weight533.64 g/mol
Exact Mass533.26
IUPAC Name3-[4-[(2,5-dimethylphenoxy)methyl]-2-[[4-[2-(2-fluorophenyl)ethyl]oxan-4-yl]carbamoyl]phenyl]propanoic acid
SMILESCc1ccc(C)c(OCc2ccc(CCC(=O)O)c(C(=O)NC3(CCc4ccccc4F)CCOCC3)c2)c1
InChIInChI=1S/C32H36FNO5/c1-22-7-8-23(2)29(19-22)39-21-24-9-10-25(11-12-30(35)36)27(20-24)31(37)34-32(15-17-38-18-16-32)14-13-26-5-3-4-6-28(26)33/h3-10,19-20H,11-18,21H2,1-2H3,(H,34,37)(H,35,36)
InChIKeyDJWUZVAFZDSMGK-UHFFFAOYSA-N
XLogP5.95
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.64
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2,5-dimethylphenoxy)methyl]-2-[[4-[2-(2-fluorophenyl)ethyl]oxan-4-yl]carbamoyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[(2,5-dimethylphenoxy)methyl]-2-[[4-[2-(2-fluorophenyl)ethyl]oxan-4-yl]carbamoyl]phenyl]propanoic acid (CID 11756889) is 3-[4-[(2,5-dimethylphenoxy)methyl]-2-[[4-[2-(2-fluorophenyl)ethyl]oxan-4-yl]carbamoyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(2,5-dimethylphenoxy)methyl]-2-[[4-[2-(2-fluorophenyl)ethyl]oxan-4-yl]carbamoyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[(2,5-dimethylphenoxy)methyl]-2-[[4-[2-(2-fluorophenyl)ethyl]oxan-4-yl]carbamoyl]phenyl]propanoic acid is Cc1ccc(C)c(OCc2ccc(CCC(=O)O)c(C(=O)NC3(CCc4ccccc4F)CCOCC3)c2)c1.
What is the InChIKey of 3-[4-[(2,5-dimethylphenoxy)methyl]-2-[[4-[2-(2-fluorophenyl)ethyl]oxan-4-yl]carbamoyl]phenyl]propanoic acid?
The InChIKey is DJWUZVAFZDSMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36FNO5/c1-22-7-8-23(2)29(19-22)39-21-24-9-10-25(11-12-30(35)36)27(20-24)31(37)34-32(15-17-38-18-16-32)14-13-26-5-3-4-6-28(26)33/h3-10,19-20H,11-18,21H2,1-2H3,(H,34,37)(H,35,36).
What are the key properties of 3-[4-[(2,5-dimethylphenoxy)methyl]-2-[[4-[2-(2-fluorophenyl)ethyl]oxan-4-yl]carbamoyl]phenyl]propanoic acid?
3-[4-[(2,5-dimethylphenoxy)methyl]-2-[[4-[2-(2-fluorophenyl)ethyl]oxan-4-yl]carbamoyl]phenyl]propanoic acid has a molecular weight of 533.64 g/mol, XLogP of 5.95, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2,5-dimethylphenoxy)methyl]-2-[[4-[2-(2-fluorophenyl)ethyl]oxan-4-yl]carbamoyl]phenyl]propanoic acid is sourced from PubChem (CID 11756889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).