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

C26H24ClNO5 — CID 11431240

IUPAC2-[4-chloro-3-[[4-[[(3R)-2,3-dihydro-1-benzofuran-3-yl]methoxy]-2,6-dimethylbenzoyl]amino]phenyl]acetic acid
SMILESCc1cc(OC[C@@H]2COc3ccccc32)cc(C)c1C(=O)Nc1cc(CC(=O)O)ccc1Cl
InChIInChI=1S/C26H24ClNO5/c1-15-9-19(32-13-18-14-33-23-6-4-3-5-20(18)23)10-16(2)25(15)26(31)28-22-11-17(12-24(29)30)7-8-21(22)27/h3-11,18H,12-14H2,1-2H3,(H,28,31)(H,29,30)/t18-/m1/s1
InChIKeyNBBSWWMRIVXHLD-GOSISDBHSA-N
MW465.93 g/mol
LogP5.39
Rot. Bonds7

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

2-[4-chloro-3-[[4-[[(3R)-2,3-dihydro-1-benzofuran-3-yl]methoxy]-2,6-dimethylbenzoyl]amino]phenyl]acetic acid (PubChem CID 11431240) has the molecular formula C26H24ClNO5 and a molecular weight of 465.93 g/mol. Its IUPAC name is 2-[4-chloro-3-[[4-[[(3R)-2,3-dihydro-1-benzofuran-3-yl]methoxy]-2,6-dimethylbenzoyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-3-[[4-[[(3R)-2,3-dihydro-1-benzofuran-3-yl]methoxy]-2,6-dimethylbenzoyl]amino]phenyl]acetic acid
PubChem CID11431240
Molecular FormulaC26H24ClNO5
Molecular Weight465.93 g/mol
Exact Mass465.13
IUPAC Name2-[4-chloro-3-[[4-[[(3R)-2,3-dihydro-1-benzofuran-3-yl]methoxy]-2,6-dimethylbenzoyl]amino]phenyl]acetic acid
SMILESCc1cc(OC[C@@H]2COc3ccccc32)cc(C)c1C(=O)Nc1cc(CC(=O)O)ccc1Cl
InChIInChI=1S/C26H24ClNO5/c1-15-9-19(32-13-18-14-33-23-6-4-3-5-20(18)23)10-16(2)25(15)26(31)28-22-11-17(12-24(29)30)7-8-21(22)27/h3-11,18H,12-14H2,1-2H3,(H,28,31)(H,29,30)/t18-/m1/s1
InChIKeyNBBSWWMRIVXHLD-GOSISDBHSA-N
XLogP5.39
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.93
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-[[4-[[(3R)-2,3-dihydro-1-benzofuran-3-yl]methoxy]-2,6-dimethylbenzoyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-chloro-3-[[4-[[(3R)-2,3-dihydro-1-benzofuran-3-yl]methoxy]-2,6-dimethylbenzoyl]amino]phenyl]acetic acid (CID 11431240) is 2-[4-chloro-3-[[4-[[(3R)-2,3-dihydro-1-benzofuran-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-benzofuran-3-yl]methoxy]-2,6-dimethylbenzoyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-chloro-3-[[4-[[(3R)-2,3-dihydro-1-benzofuran-3-yl]methoxy]-2,6-dimethylbenzoyl]amino]phenyl]acetic acid is Cc1cc(OC[C@@H]2COc3ccccc32)cc(C)c1C(=O)Nc1cc(CC(=O)O)ccc1Cl.
What is the InChIKey of 2-[4-chloro-3-[[4-[[(3R)-2,3-dihydro-1-benzofuran-3-yl]methoxy]-2,6-dimethylbenzoyl]amino]phenyl]acetic acid?
The InChIKey is NBBSWWMRIVXHLD-GOSISDBHSA-N. The full InChI is InChI=1S/C26H24ClNO5/c1-15-9-19(32-13-18-14-33-23-6-4-3-5-20(18)23)10-16(2)25(15)26(31)28-22-11-17(12-24(29)30)7-8-21(22)27/h3-11,18H,12-14H2,1-2H3,(H,28,31)(H,29,30)/t18-/m1/s1.
What are the key properties of 2-[4-chloro-3-[[4-[[(3R)-2,3-dihydro-1-benzofuran-3-yl]methoxy]-2,6-dimethylbenzoyl]amino]phenyl]acetic acid?
2-[4-chloro-3-[[4-[[(3R)-2,3-dihydro-1-benzofuran-3-yl]methoxy]-2,6-dimethylbenzoyl]amino]phenyl]acetic acid has a molecular weight of 465.93 g/mol, XLogP of 5.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-[[4-[[(3R)-2,3-dihydro-1-benzofuran-3-yl]methoxy]-2,6-dimethylbenzoyl]amino]phenyl]acetic acid is sourced from PubChem (CID 11431240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).