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

C26H23ClFNO5 — CID 66782405

IUPAC2-[4-chloro-3-[[4-[[(2R)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methoxy]-2,6-dimethylbenzoyl]amino]phenyl]acetic acid
SMILESCc1cc(OC[C@H]2Cc3cc(F)ccc3O2)cc(C)c1C(=O)Nc1cc(CC(=O)O)ccc1Cl
InChIInChI=1S/C26H23ClFNO5/c1-14-7-19(33-13-20-12-17-11-18(28)4-6-23(17)34-20)8-15(2)25(14)26(32)29-22-9-16(10-24(30)31)3-5-21(22)27/h3-9,11,20H,10,12-13H2,1-2H3,(H,29,32)(H,30,31)/t20-/m1/s1
InChIKeyBVEWGISUFPCQEG-HXUWFJFHSA-N
MW483.92 g/mol
LogP5.36
Rot. Bonds7

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

2-[4-chloro-3-[[4-[[(2R)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methoxy]-2,6-dimethylbenzoyl]amino]phenyl]acetic acid (PubChem CID 66782405) has the molecular formula C26H23ClFNO5 and a molecular weight of 483.92 g/mol. Its IUPAC name is 2-[4-chloro-3-[[4-[[(2R)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methoxy]-2,6-dimethylbenzoyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-3-[[4-[[(2R)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methoxy]-2,6-dimethylbenzoyl]amino]phenyl]acetic acid
PubChem CID66782405
Molecular FormulaC26H23ClFNO5
Molecular Weight483.92 g/mol
Exact Mass483.12
IUPAC Name2-[4-chloro-3-[[4-[[(2R)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methoxy]-2,6-dimethylbenzoyl]amino]phenyl]acetic acid
SMILESCc1cc(OC[C@H]2Cc3cc(F)ccc3O2)cc(C)c1C(=O)Nc1cc(CC(=O)O)ccc1Cl
InChIInChI=1S/C26H23ClFNO5/c1-14-7-19(33-13-20-12-17-11-18(28)4-6-23(17)34-20)8-15(2)25(14)26(32)29-22-9-16(10-24(30)31)3-5-21(22)27/h3-9,11,20H,10,12-13H2,1-2H3,(H,29,32)(H,30,31)/t20-/m1/s1
InChIKeyBVEWGISUFPCQEG-HXUWFJFHSA-N
XLogP5.36
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.92
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

(2S)-2-[(3,5-dimethylphenoxy)methyl]-5-fluoro-2,3-dihydro-1-benzofuran
CID 141114126
2-[4-chloro-3-[[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid
CID 54764677
1-[4-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methoxy]phenyl]ethanone
CID 66362964
2-[[2-(chloromethyl)-6-methylphenoxy]methyl]-5-fluoro-2,3-dihydro-1-benzofuran
CID 115956487
2-[3-[[2-chloro-3-fluoro-4-[[(2S)-6-methyl-2,3-dihydro-1,4-benzodioxin-2-yl]methoxy]benzoyl]amino]-4-fluorophenyl]acetic acid
CID 66782565
2-[(4-chloro-3-fluorophenoxy)methyl]-5-methyl-2,3-dihydro-1-benzofuran
CID 82727713
3-chloro-2-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methoxy]aniline
CID 107715648
3-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl-methylamino]propanoic acid
CID 66365503
2-[4-methyl-3-[[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid
CID 67313260
N-(2-chlorophenyl)-4-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methoxy]benzamide
CID 141114125
[2-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methoxy]phenyl]methanol
CID 66364718
2-[[2-(chloromethyl)-6-fluorophenoxy]methyl]-5-fluoro-2,3-dihydro-1-benzofuran
CID 115956641

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-[[4-[[(2R)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methoxy]-2,6-dimethylbenzoyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-chloro-3-[[4-[[(2R)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methoxy]-2,6-dimethylbenzoyl]amino]phenyl]acetic acid (CID 66782405) is 2-[4-chloro-3-[[4-[[(2R)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methoxy]-2,6-dimethylbenzoyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-chloro-3-[[4-[[(2R)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methoxy]-2,6-dimethylbenzoyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-chloro-3-[[4-[[(2R)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methoxy]-2,6-dimethylbenzoyl]amino]phenyl]acetic acid is Cc1cc(OC[C@H]2Cc3cc(F)ccc3O2)cc(C)c1C(=O)Nc1cc(CC(=O)O)ccc1Cl.
What is the InChIKey of 2-[4-chloro-3-[[4-[[(2R)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methoxy]-2,6-dimethylbenzoyl]amino]phenyl]acetic acid?
The InChIKey is BVEWGISUFPCQEG-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H23ClFNO5/c1-14-7-19(33-13-20-12-17-11-18(28)4-6-23(17)34-20)8-15(2)25(14)26(32)29-22-9-16(10-24(30)31)3-5-21(22)27/h3-9,11,20H,10,12-13H2,1-2H3,(H,29,32)(H,30,31)/t20-/m1/s1.
What are the key properties of 2-[4-chloro-3-[[4-[[(2R)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methoxy]-2,6-dimethylbenzoyl]amino]phenyl]acetic acid?
2-[4-chloro-3-[[4-[[(2R)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methoxy]-2,6-dimethylbenzoyl]amino]phenyl]acetic acid has a molecular weight of 483.92 g/mol, XLogP of 5.36, 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-[[(2R)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methoxy]-2,6-dimethylbenzoyl]amino]phenyl]acetic acid is sourced from PubChem (CID 66782405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).