N-[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-3,5-dichloro-2-methoxybenzamide

C25H22Cl2N2O3 — CID 28866108

About N-[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-3,5-dichloro-2-methoxybenzamide

N-[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-3,5-dichloro-2-methoxybenzamide (PubChem CID 28866108) has the molecular formula C25H22Cl2N2O3 and a molecular weight of 469.37 g/mol. Its IUPAC name is N-[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-3,5-dichloro-2-methoxybenzamide.

Molecular Properties

• Compound Name: N-[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-3,5-dichloro-2-methoxybenzamide
• PubChem CID: 28866108
• Molecular Formula: C25H22Cl2N2O3
• Molecular Weight: 469.37 g/mol
• Exact Mass: 468.10
• IUPAC Name: N-[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-3,5-dichloro-2-methoxybenzamide
• SMILES: CC[C@H](C)c1ccc2oc(-c3ccc(NC(=O)c4cc(Cl)cc(Cl)c4OC)cc3)nc2c1
• InChI: InChI=1S/C25H22Cl2N2O3/c1-4-14(2)16-7-10-22-21(11-16)29-25(32-22)15-5-8-18(9-6-15)28-24(30)19-12-17(26)13-20(27)23(19)31-3/h5-14H,4H2,1-3H3,(H,28,30)/t14-/m0/s1
• InChIKey: JNZCJJZLEVTLGY-AWEZNQCLSA-N
• XLogP: 7.58
• TPSA: 64.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.37
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-3,5-dichloro-2-methoxybenzamide?

The IUPAC name of N-[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-3,5-dichloro-2-methoxybenzamide (CID 28866108) is N-[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-3,5-dichloro-2-methoxybenzamide.

What is the SMILES notation for N-[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-3,5-dichloro-2-methoxybenzamide?

The canonical SMILES for N-[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-3,5-dichloro-2-methoxybenzamide is CC[C@H](C)c1ccc2oc(-c3ccc(NC(=O)c4cc(Cl)cc(Cl)c4OC)cc3)nc2c1.

What is the InChIKey of N-[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-3,5-dichloro-2-methoxybenzamide?

The InChIKey is JNZCJJZLEVTLGY-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H22Cl2N2O3/c1-4-14(2)16-7-10-22-21(11-16)29-25(32-22)15-5-8-18(9-6-15)28-24(30)19-12-17(26)13-20(27)23(19)31-3/h5-14H,4H2,1-3H3,(H,28,30)/t14-/m0/s1.

What are the key properties of N-[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-3,5-dichloro-2-methoxybenzamide?

N-[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-3,5-dichloro-2-methoxybenzamide has a molecular weight of 469.37 g/mol, XLogP of 7.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-3,5-dichloro-2-methoxybenzamide is sourced from PubChem (CID 28866108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).