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

C26H24ClNO6 — CID 57396336

IUPAC2-[4-chloro-3-[[4-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-2,6-dimethylbenzoyl]amino]phenyl]acetic acid
SMILESCc1cc(OC[C@@H]2COc3ccccc3O2)cc(C)c1C(=O)Nc1cc(CC(=O)O)ccc1Cl
InChIInChI=1S/C26H24ClNO6/c1-15-9-18(32-13-19-14-33-22-5-3-4-6-23(22)34-19)10-16(2)25(15)26(31)28-21-11-17(12-24(29)30)7-8-20(21)27/h3-11,19H,12-14H2,1-2H3,(H,28,31)(H,29,30)/t19-/m1/s1
InChIKeyOQOSBTADWVKSLN-LJQANCHMSA-N
MW481.93 g/mol
LogP5.06
Rot. Bonds7

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

2-[4-chloro-3-[[4-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-2,6-dimethylbenzoyl]amino]phenyl]acetic acid (PubChem CID 57396336) has the molecular formula C26H24ClNO6 and a molecular weight of 481.93 g/mol. Its IUPAC name is 2-[4-chloro-3-[[4-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-2,6-dimethylbenzoyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-3-[[4-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-2,6-dimethylbenzoyl]amino]phenyl]acetic acid
PubChem CID57396336
Molecular FormulaC26H24ClNO6
Molecular Weight481.93 g/mol
Exact Mass481.13
IUPAC Name2-[4-chloro-3-[[4-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-2,6-dimethylbenzoyl]amino]phenyl]acetic acid
SMILESCc1cc(OC[C@@H]2COc3ccccc3O2)cc(C)c1C(=O)Nc1cc(CC(=O)O)ccc1Cl
InChIInChI=1S/C26H24ClNO6/c1-15-9-18(32-13-19-14-33-22-5-3-4-6-23(22)34-19)10-16(2)25(15)26(31)28-21-11-17(12-24(29)30)7-8-20(21)27/h3-11,19H,12-14H2,1-2H3,(H,28,31)(H,29,30)/t19-/m1/s1
InChIKeyOQOSBTADWVKSLN-LJQANCHMSA-N
XLogP5.06
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.93
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-[[4-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-2,6-dimethylbenzoyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-chloro-3-[[4-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-2,6-dimethylbenzoyl]amino]phenyl]acetic acid (CID 57396336) is 2-[4-chloro-3-[[4-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-2,6-dimethylbenzoyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-chloro-3-[[4-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-2,6-dimethylbenzoyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-chloro-3-[[4-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-2,6-dimethylbenzoyl]amino]phenyl]acetic acid is Cc1cc(OC[C@@H]2COc3ccccc3O2)cc(C)c1C(=O)Nc1cc(CC(=O)O)ccc1Cl.
What is the InChIKey of 2-[4-chloro-3-[[4-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-2,6-dimethylbenzoyl]amino]phenyl]acetic acid?
The InChIKey is OQOSBTADWVKSLN-LJQANCHMSA-N. The full InChI is InChI=1S/C26H24ClNO6/c1-15-9-18(32-13-19-14-33-22-5-3-4-6-23(22)34-19)10-16(2)25(15)26(31)28-21-11-17(12-24(29)30)7-8-20(21)27/h3-11,19H,12-14H2,1-2H3,(H,28,31)(H,29,30)/t19-/m1/s1.
What are the key properties of 2-[4-chloro-3-[[4-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-2,6-dimethylbenzoyl]amino]phenyl]acetic acid?
2-[4-chloro-3-[[4-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-2,6-dimethylbenzoyl]amino]phenyl]acetic acid has a molecular weight of 481.93 g/mol, XLogP of 5.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-[[4-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-2,6-dimethylbenzoyl]amino]phenyl]acetic acid is sourced from PubChem (CID 57396336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).