2-[4-chloro-3-[[4-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-2-fluoro-3-methylbenzoyl]amino]phenyl]-2,2-difluoroacetic acid

C25H19ClF3NO6 — CID 66781784

IUPAC2-[4-chloro-3-[[4-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-2-fluoro-3-methylbenzoyl]amino]phenyl]-2,2-difluoroacetic acid
SMILESCc1c(OC[C@@H]2COc3ccccc3O2)ccc(C(=O)Nc2cc(C(F)(F)C(=O)O)ccc2Cl)c1F
InChIInChI=1S/C25H19ClF3NO6/c1-13-19(34-11-15-12-35-20-4-2-3-5-21(20)36-15)9-7-16(22(13)27)23(31)30-18-10-14(6-8-17(18)26)25(28,29)24(32)33/h2-10,15H,11-12H2,1H3,(H,30,31)(H,32,33)/t15-/m1/s1
InChIKeyYWPZCWWANJMXRN-OAHLLOKOSA-N
MW521.88 g/mol
LogP5.44
Rot. Bonds7

About 2-[4-chloro-3-[[4-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-2-fluoro-3-methylbenzoyl]amino]phenyl]-2,2-difluoroacetic acid

2-[4-chloro-3-[[4-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-2-fluoro-3-methylbenzoyl]amino]phenyl]-2,2-difluoroacetic acid (PubChem CID 66781784) has the molecular formula C25H19ClF3NO6 and a molecular weight of 521.88 g/mol. Its IUPAC name is 2-[4-chloro-3-[[4-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-2-fluoro-3-methylbenzoyl]amino]phenyl]-2,2-difluoroacetic acid.

Molecular Properties

Compound Name2-[4-chloro-3-[[4-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-2-fluoro-3-methylbenzoyl]amino]phenyl]-2,2-difluoroacetic acid
PubChem CID66781784
Molecular FormulaC25H19ClF3NO6
Molecular Weight521.88 g/mol
Exact Mass521.09
IUPAC Name2-[4-chloro-3-[[4-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-2-fluoro-3-methylbenzoyl]amino]phenyl]-2,2-difluoroacetic acid
SMILESCc1c(OC[C@@H]2COc3ccccc3O2)ccc(C(=O)Nc2cc(C(F)(F)C(=O)O)ccc2Cl)c1F
InChIInChI=1S/C25H19ClF3NO6/c1-13-19(34-11-15-12-35-20-4-2-3-5-21(20)36-15)9-7-16(22(13)27)23(31)30-18-10-14(6-8-17(18)26)25(28,29)24(32)33/h2-10,15H,11-12H2,1H3,(H,30,31)(H,32,33)/t15-/m1/s1
InChIKeyYWPZCWWANJMXRN-OAHLLOKOSA-N
XLogP5.44
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.88
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-chloro-3-[[4-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-2-fluoro-3-methylbenzoyl]amino]phenyl]-2,2-difluoroacetic acid with MolForge

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Related Compounds

2-[4-chloro-3-[[2,5-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid
CID 11260449
2-[4-chloro-3-[[2,3-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid
CID 11352417
2-[3-[[4-(1,3-Benzodioxol-2-ylmethoxy)-2,6-dimethylbenzoyl]amino]-4-chlorophenyl]acetic acid
CID 11374771
2-[4-chloro-3-[[2,6-dimethyl-4-[[(3R)-5-methyl-2,3-dihydro-1-benzofuran-3-yl]methoxy]benzoyl]amino]phenyl]acetic acid
CID 11375038
2-[4-chloro-3-[[4-[[(3R)-2,3-dihydro-1-benzofuran-3-yl]methoxy]-2,6-dimethylbenzoyl]amino]phenyl]acetic acid
CID 11431240
2-[4-chloro-3-[[4-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methoxy]-2,6-dimethylbenzoyl]amino]phenyl]acetic acid
CID 11465472
2-[4-chloro-3-[[4-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-2,6-dimethylbenzoyl]amino]phenyl]acetic acid
CID 57396336
2-[4-chloro-3-[[2-chloro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]-2,2-difluoroacetic acid
CID 57401554
2-[4-chloro-3-[[2,5-difluoro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid
CID 11156344
2-[4-chloro-3-[[2-fluoro-5-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid
CID 11191224
2-[4-chloro-3-[[2-fluoro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]-2-methylpropanoic acid
CID 66781615
2-[2-fluoro-5-[[5-fluoro-4-[[(3S)-6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-2-methylbenzoyl]amino]phenyl]-2-methylpropanoic acid
CID 66781616

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-fluoro-3-methylbenzoyl]amino]phenyl]-2,2-difluoroacetic acid?
The IUPAC name of 2-[4-chloro-3-[[4-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-2-fluoro-3-methylbenzoyl]amino]phenyl]-2,2-difluoroacetic acid (CID 66781784) is 2-[4-chloro-3-[[4-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-2-fluoro-3-methylbenzoyl]amino]phenyl]-2,2-difluoroacetic acid.
What is the SMILES notation for 2-[4-chloro-3-[[4-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-2-fluoro-3-methylbenzoyl]amino]phenyl]-2,2-difluoroacetic acid?
The canonical SMILES for 2-[4-chloro-3-[[4-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-2-fluoro-3-methylbenzoyl]amino]phenyl]-2,2-difluoroacetic acid is Cc1c(OC[C@@H]2COc3ccccc3O2)ccc(C(=O)Nc2cc(C(F)(F)C(=O)O)ccc2Cl)c1F.
What is the InChIKey of 2-[4-chloro-3-[[4-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-2-fluoro-3-methylbenzoyl]amino]phenyl]-2,2-difluoroacetic acid?
The InChIKey is YWPZCWWANJMXRN-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H19ClF3NO6/c1-13-19(34-11-15-12-35-20-4-2-3-5-21(20)36-15)9-7-16(22(13)27)23(31)30-18-10-14(6-8-17(18)26)25(28,29)24(32)33/h2-10,15H,11-12H2,1H3,(H,30,31)(H,32,33)/t15-/m1/s1.
What are the key properties of 2-[4-chloro-3-[[4-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-2-fluoro-3-methylbenzoyl]amino]phenyl]-2,2-difluoroacetic acid?
2-[4-chloro-3-[[4-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]-2-fluoro-3-methylbenzoyl]amino]phenyl]-2,2-difluoroacetic acid has a molecular weight of 521.88 g/mol, XLogP of 5.44, 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-fluoro-3-methylbenzoyl]amino]phenyl]-2,2-difluoroacetic acid is sourced from PubChem (CID 66781784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).