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

C25H20ClF2NO6 — CID 66782565

IUPAC2-[3-[[2-chloro-3-fluoro-4-[[(2S)-6-methyl-2,3-dihydro-1,4-benzodioxin-2-yl]methoxy]benzoyl]amino]-4-fluorophenyl]acetic acid
SMILESCc1ccc2c(c1)OC[C@@H](COc1ccc(C(=O)Nc3cc(CC(=O)O)ccc3F)c(Cl)c1F)O2
InChIInChI=1S/C25H20ClF2NO6/c1-13-2-6-19-21(8-13)34-12-15(35-19)11-33-20-7-4-16(23(26)24(20)28)25(32)29-18-9-14(10-22(30)31)3-5-17(18)27/h2-9,15H,10-12H2,1H3,(H,29,32)(H,30,31)/t15-/m1/s1
InChIKeyCBZKWSSFAMSRGR-OAHLLOKOSA-N
MW503.89 g/mol
LogP5.02
Rot. Bonds7

About 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

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 (PubChem CID 66782565) has the molecular formula C25H20ClF2NO6 and a molecular weight of 503.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[3-[[2-chloro-3-fluoro-4-[[(2S)-6-methyl-2,3-dihydro-1,4-benzodioxin-2-yl]methoxy]benzoyl]amino]-4-fluorophenyl]acetic acid
PubChem CID66782565
Molecular FormulaC25H20ClF2NO6
Molecular Weight503.89 g/mol
Exact Mass503.09
IUPAC Name2-[3-[[2-chloro-3-fluoro-4-[[(2S)-6-methyl-2,3-dihydro-1,4-benzodioxin-2-yl]methoxy]benzoyl]amino]-4-fluorophenyl]acetic acid
SMILESCc1ccc2c(c1)OC[C@@H](COc1ccc(C(=O)Nc3cc(CC(=O)O)ccc3F)c(Cl)c1F)O2
InChIInChI=1S/C25H20ClF2NO6/c1-13-2-6-19-21(8-13)34-12-15(35-19)11-33-20-7-4-16(23(26)24(20)28)25(32)29-18-9-14(10-22(30)31)3-5-17(18)27/h2-9,15H,10-12H2,1H3,(H,29,32)(H,30,31)/t15-/m1/s1
InChIKeyCBZKWSSFAMSRGR-OAHLLOKOSA-N
XLogP5.02
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.89
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

2-[3-chloro-5-[[2,5-dimethyl-4-[[(3R)-6-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]benzoyl]amino]phenyl]acetic acid
CID 66781634
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
N-(5-chloro-2-fluorophenyl)-2-fluoro-4-methylbenzamide
CID 79770803
(6-methyl-2,3-dihydro-1,4-benzodioxin-3-yl)methyl acetate
CID 134174574
N-(5-chloro-2-methoxyphenyl)-2-fluoro-4-methylbenzamide
CID 79770618
ethyl 3-[4-[(6-chloro-2,3-dihydro-1,4-benzodioxin-3-yl)methoxy]phenyl]-3-(4-fluorophenyl)propanoate
CID 175220190
2-[4-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
CID 117426191
3-[4-[[(3S)-6-methyl-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]phenyl]hex-4-ynoic acid
CID 175212993
2-[4-methoxy-3-[[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid
CID 67321023
2,2-difluoro-2-[4-fluoro-3-[[4-[[(2S)-7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]-2,3-dimethylbenzoyl]amino]phenyl]acetic acid
CID 66782551
N-(2-fluoro-5-methylphenyl)-2,4,5-trimethoxybenzamide
CID 26881977
4-(chloromethyl)-N-(2-fluoro-5-methylphenyl)benzamide
CID 43333534

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc2c(c1)OC[C@@H](COc1ccc(C(=O)Nc3cc(CC(=O)O)ccc3F)c(Cl)c1F)O2.
What is the InChIKey of 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?
The InChIKey is CBZKWSSFAMSRGR-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H20ClF2NO6/c1-13-2-6-19-21(8-13)34-12-15(35-19)11-33-20-7-4-16(23(26)24(20)28)25(32)29-18-9-14(10-22(30)31)3-5-17(18)27/h2-9,15H,10-12H2,1H3,(H,29,32)(H,30,31)/t15-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 503.89 g/mol, XLogP of 5.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 66782565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).