2-[2-chloro-5-[[4-[[(3R)-6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-2,3-dimethylbenzoyl]amino]phenyl]acetic acid

C26H23ClFNO6 — CID 66781776

IUPAC2-[2-chloro-5-[[4-[[(3R)-6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-2,3-dimethylbenzoyl]amino]phenyl]acetic acid
SMILESCc1c(OC[C@@H]2COc3ccc(F)cc3O2)ccc(C(=O)Nc2ccc(Cl)c(CC(=O)O)c2)c1C
InChIInChI=1S/C26H23ClFNO6/c1-14-15(2)22(33-12-19-13-34-23-7-3-17(28)11-24(23)35-19)8-5-20(14)26(32)29-18-4-6-21(27)16(9-18)10-25(30)31/h3-9,11,19H,10,12-13H2,1-2H3,(H,29,32)(H,30,31)/t19-/m1/s1
InChIKeyOAFNTZSXGFFVMF-LJQANCHMSA-N
MW499.92 g/mol
LogP5.19
Rot. Bonds7

About 2-[2-chloro-5-[[4-[[(3R)-6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-2,3-dimethylbenzoyl]amino]phenyl]acetic acid

2-[2-chloro-5-[[4-[[(3R)-6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-2,3-dimethylbenzoyl]amino]phenyl]acetic acid (PubChem CID 66781776) has the molecular formula C26H23ClFNO6 and a molecular weight of 499.92 g/mol. Its IUPAC name is 2-[2-chloro-5-[[4-[[(3R)-6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-2,3-dimethylbenzoyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-chloro-5-[[4-[[(3R)-6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-2,3-dimethylbenzoyl]amino]phenyl]acetic acid
PubChem CID66781776
Molecular FormulaC26H23ClFNO6
Molecular Weight499.92 g/mol
Exact Mass499.12
IUPAC Name2-[2-chloro-5-[[4-[[(3R)-6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-2,3-dimethylbenzoyl]amino]phenyl]acetic acid
SMILESCc1c(OC[C@@H]2COc3ccc(F)cc3O2)ccc(C(=O)Nc2ccc(Cl)c(CC(=O)O)c2)c1C
InChIInChI=1S/C26H23ClFNO6/c1-14-15(2)22(33-12-19-13-34-23-7-3-17(28)11-24(23)35-19)8-5-20(14)26(32)29-18-4-6-21(27)16(9-18)10-25(30)31/h3-9,11,19H,10,12-13H2,1-2H3,(H,29,32)(H,30,31)/t19-/m1/s1
InChIKeyOAFNTZSXGFFVMF-LJQANCHMSA-N
XLogP5.19
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.92
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-5-[[4-[[(3R)-6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-2,3-dimethylbenzoyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[2-chloro-5-[[4-[[(3R)-6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-2,3-dimethylbenzoyl]amino]phenyl]acetic acid (CID 66781776) is 2-[2-chloro-5-[[4-[[(3R)-6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-2,3-dimethylbenzoyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[2-chloro-5-[[4-[[(3R)-6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-2,3-dimethylbenzoyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[2-chloro-5-[[4-[[(3R)-6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-2,3-dimethylbenzoyl]amino]phenyl]acetic acid is Cc1c(OC[C@@H]2COc3ccc(F)cc3O2)ccc(C(=O)Nc2ccc(Cl)c(CC(=O)O)c2)c1C.
What is the InChIKey of 2-[2-chloro-5-[[4-[[(3R)-6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-2,3-dimethylbenzoyl]amino]phenyl]acetic acid?
The InChIKey is OAFNTZSXGFFVMF-LJQANCHMSA-N. The full InChI is InChI=1S/C26H23ClFNO6/c1-14-15(2)22(33-12-19-13-34-23-7-3-17(28)11-24(23)35-19)8-5-20(14)26(32)29-18-4-6-21(27)16(9-18)10-25(30)31/h3-9,11,19H,10,12-13H2,1-2H3,(H,29,32)(H,30,31)/t19-/m1/s1.
What are the key properties of 2-[2-chloro-5-[[4-[[(3R)-6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-2,3-dimethylbenzoyl]amino]phenyl]acetic acid?
2-[2-chloro-5-[[4-[[(3R)-6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-2,3-dimethylbenzoyl]amino]phenyl]acetic acid has a molecular weight of 499.92 g/mol, XLogP of 5.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-5-[[4-[[(3R)-6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-2,3-dimethylbenzoyl]amino]phenyl]acetic acid is sourced from PubChem (CID 66781776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).