2-[4-chloro-3-[[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]-2,2-difluoroacetic acid

C25H21ClF2N2O5 — CID 66782563

IUPAC2-[4-chloro-3-[[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]-2,2-difluoroacetic acid
SMILESCN1C[C@@H](COc2ccc(C(=O)Nc3cc(C(F)(F)C(=O)O)ccc3Cl)cc2)Oc2ccccc21
InChIInChI=1S/C25H21ClF2N2O5/c1-30-13-18(35-22-5-3-2-4-21(22)30)14-34-17-9-6-15(7-10-17)23(31)29-20-12-16(8-11-19(20)26)25(27,28)24(32)33/h2-12,18H,13-14H2,1H3,(H,29,31)(H,32,33)/t18-/m0/s1
InChIKeyZBNKNNOABAJOLT-SFHVURJKSA-N
MW502.90 g/mol
LogP5.04
Rot. Bonds7

About 2-[4-chloro-3-[[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]-2,2-difluoroacetic acid

2-[4-chloro-3-[[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]-2,2-difluoroacetic acid (PubChem CID 66782563) has the molecular formula C25H21ClF2N2O5 and a molecular weight of 502.90 g/mol. Its IUPAC name is 2-[4-chloro-3-[[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]-2,2-difluoroacetic acid.

Molecular Properties

Compound Name2-[4-chloro-3-[[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]-2,2-difluoroacetic acid
PubChem CID66782563
Molecular FormulaC25H21ClF2N2O5
Molecular Weight502.90 g/mol
Exact Mass502.11
IUPAC Name2-[4-chloro-3-[[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]-2,2-difluoroacetic acid
SMILESCN1C[C@@H](COc2ccc(C(=O)Nc3cc(C(F)(F)C(=O)O)ccc3Cl)cc2)Oc2ccccc21
InChIInChI=1S/C25H21ClF2N2O5/c1-30-13-18(35-22-5-3-2-4-21(22)30)14-34-17-9-6-15(7-10-17)23(31)29-20-12-16(8-11-19(20)26)25(27,28)24(32)33/h2-12,18H,13-14H2,1H3,(H,29,31)(H,32,33)/t18-/m0/s1
InChIKeyZBNKNNOABAJOLT-SFHVURJKSA-N
XLogP5.04
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.90
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-chloro-3-[[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]-2,2-difluoroacetic acid with MolForge

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Related Compounds

2-[4-chloro-3-[[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid
CID 54764677
[4-chloro-3-[[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl] acetate
CID 174481321
2-[4-methyl-3-[[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid
CID 67313260
2-[4-chloro-3-[[2-chloro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]-2-hydroxyacetic acid
CID 68898906
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-[3-[[2-fluoro-6-methyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid
CID 66782572
1-[4-chloro-3-[[2,6-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]cyclopropane-1-carboxylic acid
CID 57394587
2-[3-[[2,6-dimethyl-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-5-fluorophenyl]-2-methylpropanoic acid
CID 66782236
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
2-[5-[[2-chloro-4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-2-fluorophenyl]acetic acid
CID 56668529
N-(2-chlorophenyl)-4-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methoxy]benzamide
CID 141114125
methyl 2-[3-[[3-[[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenoxy]methyl]phenyl]acetate
CID 174481322

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-[[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]-2,2-difluoroacetic acid?
The IUPAC name of 2-[4-chloro-3-[[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]-2,2-difluoroacetic acid (CID 66782563) is 2-[4-chloro-3-[[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]-2,2-difluoroacetic acid.
What is the SMILES notation for 2-[4-chloro-3-[[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]-2,2-difluoroacetic acid?
The canonical SMILES for 2-[4-chloro-3-[[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]-2,2-difluoroacetic acid is CN1C[C@@H](COc2ccc(C(=O)Nc3cc(C(F)(F)C(=O)O)ccc3Cl)cc2)Oc2ccccc21.
What is the InChIKey of 2-[4-chloro-3-[[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]-2,2-difluoroacetic acid?
The InChIKey is ZBNKNNOABAJOLT-SFHVURJKSA-N. The full InChI is InChI=1S/C25H21ClF2N2O5/c1-30-13-18(35-22-5-3-2-4-21(22)30)14-34-17-9-6-15(7-10-17)23(31)29-20-12-16(8-11-19(20)26)25(27,28)24(32)33/h2-12,18H,13-14H2,1H3,(H,29,31)(H,32,33)/t18-/m0/s1.
What are the key properties of 2-[4-chloro-3-[[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]-2,2-difluoroacetic acid?
2-[4-chloro-3-[[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]-2,2-difluoroacetic acid has a molecular weight of 502.90 g/mol, XLogP of 5.04, 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-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]-2,2-difluoroacetic acid is sourced from PubChem (CID 66782563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).