3-[3-methoxy-5-(trifluoromethoxy)phenyl]-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid

C28H28F3NO7S — CID 118170468

IUPAC3-[3-methoxy-5-(trifluoromethoxy)phenyl]-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid
SMILESCOc1cc(OC(F)(F)F)cc(C(CC(=O)O)c2ccc(C)c(CN3C[C@@H](C)Oc4ccccc4S3(=O)=O)c2)c1
InChIInChI=1S/C28H28F3NO7S/c1-17-8-9-19(24(14-27(33)34)20-11-22(37-3)13-23(12-20)39-28(29,30)31)10-21(17)16-32-15-18(2)38-25-6-4-5-7-26(25)40(32,35)36/h4-13,18,24H,14-16H2,1-3H3,(H,33,34)/t18-,24?/m1/s1
InChIKeyQYFOHDFHKGTAAT-QFADGXAASA-N
MW579.59 g/mol
LogP5.48
Rot. Bonds8

About 3-[3-methoxy-5-(trifluoromethoxy)phenyl]-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid

3-[3-methoxy-5-(trifluoromethoxy)phenyl]-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid (PubChem CID 118170468) has the molecular formula C28H28F3NO7S and a molecular weight of 579.59 g/mol. Its IUPAC name is 3-[3-methoxy-5-(trifluoromethoxy)phenyl]-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-methoxy-5-(trifluoromethoxy)phenyl]-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid
PubChem CID118170468
Molecular FormulaC28H28F3NO7S
Molecular Weight579.59 g/mol
Exact Mass579.15
IUPAC Name3-[3-methoxy-5-(trifluoromethoxy)phenyl]-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid
SMILESCOc1cc(OC(F)(F)F)cc(C(CC(=O)O)c2ccc(C)c(CN3C[C@@H](C)Oc4ccccc4S3(=O)=O)c2)c1
InChIInChI=1S/C28H28F3NO7S/c1-17-8-9-19(24(14-27(33)34)20-11-22(37-3)13-23(12-20)39-28(29,30)31)10-21(17)16-32-15-18(2)38-25-6-4-5-7-26(25)40(32,35)36/h4-13,18,24H,14-16H2,1-3H3,(H,33,34)/t18-,24?/m1/s1
InChIKeyQYFOHDFHKGTAAT-QFADGXAASA-N
XLogP5.48
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.59
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[3-methoxy-5-(trifluoromethoxy)phenyl]-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-methoxy-5-(trifluoromethoxy)phenyl]-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid?
The IUPAC name of 3-[3-methoxy-5-(trifluoromethoxy)phenyl]-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid (CID 118170468) is 3-[3-methoxy-5-(trifluoromethoxy)phenyl]-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-methoxy-5-(trifluoromethoxy)phenyl]-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-methoxy-5-(trifluoromethoxy)phenyl]-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid is COc1cc(OC(F)(F)F)cc(C(CC(=O)O)c2ccc(C)c(CN3C[C@@H](C)Oc4ccccc4S3(=O)=O)c2)c1.
What is the InChIKey of 3-[3-methoxy-5-(trifluoromethoxy)phenyl]-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid?
The InChIKey is QYFOHDFHKGTAAT-QFADGXAASA-N. The full InChI is InChI=1S/C28H28F3NO7S/c1-17-8-9-19(24(14-27(33)34)20-11-22(37-3)13-23(12-20)39-28(29,30)31)10-21(17)16-32-15-18(2)38-25-6-4-5-7-26(25)40(32,35)36/h4-13,18,24H,14-16H2,1-3H3,(H,33,34)/t18-,24?/m1/s1.
What are the key properties of 3-[3-methoxy-5-(trifluoromethoxy)phenyl]-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid?
3-[3-methoxy-5-(trifluoromethoxy)phenyl]-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid has a molecular weight of 579.59 g/mol, XLogP of 5.48, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methoxy-5-(trifluoromethoxy)phenyl]-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]propanoic acid is sourced from PubChem (CID 118170468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).