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

C25H23ClN2O5 — CID 54764677

IUPAC2-[4-chloro-3-[[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid
SMILESCN1C[C@@H](COc2ccc(C(=O)Nc3cc(CC(=O)O)ccc3Cl)cc2)Oc2ccccc21
InChIInChI=1S/C25H23ClN2O5/c1-28-14-19(33-23-5-3-2-4-22(23)28)15-32-18-9-7-17(8-10-18)25(31)27-21-12-16(13-24(29)30)6-11-20(21)26/h2-12,19H,13-15H2,1H3,(H,27,31)(H,29,30)/t19-/m0/s1
InChIKeyMTKWXOTUDDEHAU-IBGZPJMESA-N
MW466.92 g/mol
LogP4.50
Rot. Bonds7

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

2-[4-chloro-3-[[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid (PubChem CID 54764677) has the molecular formula C25H23ClN2O5 and a molecular weight of 466.92 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]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-3-[[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid
PubChem CID54764677
Molecular FormulaC25H23ClN2O5
Molecular Weight466.92 g/mol
Exact Mass466.13
IUPAC Name2-[4-chloro-3-[[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid
SMILESCN1C[C@@H](COc2ccc(C(=O)Nc3cc(CC(=O)O)ccc3Cl)cc2)Oc2ccccc21
InChIInChI=1S/C25H23ClN2O5/c1-28-14-19(33-23-5-3-2-4-22(23)28)15-32-18-9-7-17(8-10-18)25(31)27-21-12-16(13-24(29)30)6-11-20(21)26/h2-12,19H,13-15H2,1H3,(H,27,31)(H,29,30)/t19-/m0/s1
InChIKeyMTKWXOTUDDEHAU-IBGZPJMESA-N
XLogP4.50
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.92
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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]acetic 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]acetic acid (CID 54764677) is 2-[4-chloro-3-[[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic 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]acetic 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]acetic acid is CN1C[C@@H](COc2ccc(C(=O)Nc3cc(CC(=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]acetic acid?
The InChIKey is MTKWXOTUDDEHAU-IBGZPJMESA-N. The full InChI is InChI=1S/C25H23ClN2O5/c1-28-14-19(33-23-5-3-2-4-22(23)28)15-32-18-9-7-17(8-10-18)25(31)27-21-12-16(13-24(29)30)6-11-20(21)26/h2-12,19H,13-15H2,1H3,(H,27,31)(H,29,30)/t19-/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]acetic acid?
2-[4-chloro-3-[[4-[[(2S)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]phenyl]acetic acid has a molecular weight of 466.92 g/mol, XLogP of 4.50, 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]acetic acid is sourced from PubChem (CID 54764677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).