2-[5-[[2,5-dichloro-4-[[(2S)-7-methoxy-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-2-methylphenyl]-2-oxoacetic acid

C27H24Cl2N2O7 — CID 66782477

About 2-[5-[[2,5-dichloro-4-[[(2S)-7-methoxy-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-2-methylphenyl]-2-oxoacetic acid

2-[5-[[2,5-dichloro-4-[[(2S)-7-methoxy-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-2-methylphenyl]-2-oxoacetic acid (PubChem CID 66782477) has the molecular formula C27H24Cl2N2O7 and a molecular weight of 559.40 g/mol. Its IUPAC name is 2-[5-[[2,5-dichloro-4-[[(2S)-7-methoxy-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-2-methylphenyl]-2-oxoacetic acid.

Molecular Properties

• Compound Name: 2-[5-[[2,5-dichloro-4-[[(2S)-7-methoxy-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-2-methylphenyl]-2-oxoacetic acid
• PubChem CID: 66782477
• Molecular Formula: C27H24Cl2N2O7
• Molecular Weight: 559.40 g/mol
• Exact Mass: 558.10
• IUPAC Name: 2-[5-[[2,5-dichloro-4-[[(2S)-7-methoxy-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-2-methylphenyl]-2-oxoacetic acid
• SMILES: COc1ccc2c(c1)O[C@H](COc1cc(Cl)c(C(=O)Nc3ccc(C)c(C(=O)C(=O)O)c3)cc1Cl)CN2C
• InChI: InChI=1S/C27H24Cl2N2O7/c1-14-4-5-15(8-18(14)25(32)27(34)35)30-26(33)19-10-21(29)23(11-20(19)28)37-13-17-12-31(2)22-7-6-16(36-3)9-24(22)38-17/h4-11,17H,12-13H2,1-3H3,(H,30,33)(H,34,35)/t17-/m0/s1
• InChIKey: VUDOPIPSYQZFIZ-KRWDZBQOSA-N
• XLogP: 5.11
• TPSA: 114.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.40
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[2,5-dichloro-4-[[(2S)-7-methoxy-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-2-methylphenyl]-2-oxoacetic acid?

The IUPAC name of 2-[5-[[2,5-dichloro-4-[[(2S)-7-methoxy-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-2-methylphenyl]-2-oxoacetic acid (CID 66782477) is 2-[5-[[2,5-dichloro-4-[[(2S)-7-methoxy-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-2-methylphenyl]-2-oxoacetic acid.

What is the SMILES notation for 2-[5-[[2,5-dichloro-4-[[(2S)-7-methoxy-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-2-methylphenyl]-2-oxoacetic acid?

The canonical SMILES for 2-[5-[[2,5-dichloro-4-[[(2S)-7-methoxy-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-2-methylphenyl]-2-oxoacetic acid is COc1ccc2c(c1)O[C@H](COc1cc(Cl)c(C(=O)Nc3ccc(C)c(C(=O)C(=O)O)c3)cc1Cl)CN2C.

What is the InChIKey of 2-[5-[[2,5-dichloro-4-[[(2S)-7-methoxy-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-2-methylphenyl]-2-oxoacetic acid?

The InChIKey is VUDOPIPSYQZFIZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H24Cl2N2O7/c1-14-4-5-15(8-18(14)25(32)27(34)35)30-26(33)19-10-21(29)23(11-20(19)28)37-13-17-12-31(2)22-7-6-16(36-3)9-24(22)38-17/h4-11,17H,12-13H2,1-3H3,(H,30,33)(H,34,35)/t17-/m0/s1.

What are the key properties of 2-[5-[[2,5-dichloro-4-[[(2S)-7-methoxy-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-2-methylphenyl]-2-oxoacetic acid?

2-[5-[[2,5-dichloro-4-[[(2S)-7-methoxy-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-2-methylphenyl]-2-oxoacetic acid has a molecular weight of 559.40 g/mol, XLogP of 5.11, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[2,5-dichloro-4-[[(2S)-7-methoxy-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methoxy]benzoyl]amino]-2-methylphenyl]-2-oxoacetic acid is sourced from PubChem (CID 66782477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).