2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(oxan-4-ylmethyl)amino]acetic acid

C29H29F2NO5S — CID 86281061

IUPAC2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(oxan-4-ylmethyl)amino]acetic acid
SMILESCSc1cc(F)c(F)cc1-c1ccc(OCc2cccc(C(=O)N(CC(=O)O)CC3CCOCC3)c2)cc1
InChIInChI=1S/C29H29F2NO5S/c1-38-27-15-26(31)25(30)14-24(27)21-5-7-23(8-6-21)37-18-20-3-2-4-22(13-20)29(35)32(17-28(33)34)16-19-9-11-36-12-10-19/h2-8,13-15,19H,9-12,16-18H2,1H3,(H,33,34)
InChIKeyCQAQIXVILBYZAY-UHFFFAOYSA-N
MW541.62 g/mol
LogP5.89
Rot. Bonds10

About 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(oxan-4-ylmethyl)amino]acetic acid

2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(oxan-4-ylmethyl)amino]acetic acid (PubChem CID 86281061) has the molecular formula C29H29F2NO5S and a molecular weight of 541.62 g/mol. Its IUPAC name is 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(oxan-4-ylmethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(oxan-4-ylmethyl)amino]acetic acid
PubChem CID86281061
Molecular FormulaC29H29F2NO5S
Molecular Weight541.62 g/mol
Exact Mass541.17
IUPAC Name2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(oxan-4-ylmethyl)amino]acetic acid
SMILESCSc1cc(F)c(F)cc1-c1ccc(OCc2cccc(C(=O)N(CC(=O)O)CC3CCOCC3)c2)cc1
InChIInChI=1S/C29H29F2NO5S/c1-38-27-15-26(31)25(30)14-24(27)21-5-7-23(8-6-21)37-18-20-3-2-4-22(13-20)29(35)32(17-28(33)34)16-19-9-11-36-12-10-19/h2-8,13-15,19H,9-12,16-18H2,1H3,(H,33,34)
InChIKeyCQAQIXVILBYZAY-UHFFFAOYSA-N
XLogP5.89
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.62
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(oxan-4-ylmethyl)amino]acetic acid?
The IUPAC name of 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(oxan-4-ylmethyl)amino]acetic acid (CID 86281061) is 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(oxan-4-ylmethyl)amino]acetic acid.
What is the SMILES notation for 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(oxan-4-ylmethyl)amino]acetic acid?
The canonical SMILES for 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(oxan-4-ylmethyl)amino]acetic acid is CSc1cc(F)c(F)cc1-c1ccc(OCc2cccc(C(=O)N(CC(=O)O)CC3CCOCC3)c2)cc1.
What is the InChIKey of 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(oxan-4-ylmethyl)amino]acetic acid?
The InChIKey is CQAQIXVILBYZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2NO5S/c1-38-27-15-26(31)25(30)14-24(27)21-5-7-23(8-6-21)37-18-20-3-2-4-22(13-20)29(35)32(17-28(33)34)16-19-9-11-36-12-10-19/h2-8,13-15,19H,9-12,16-18H2,1H3,(H,33,34).
What are the key properties of 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(oxan-4-ylmethyl)amino]acetic acid?
2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(oxan-4-ylmethyl)amino]acetic acid has a molecular weight of 541.62 g/mol, XLogP of 5.89, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(oxan-4-ylmethyl)amino]acetic acid is sourced from PubChem (CID 86281061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).