N-[2-chloro-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide

C26H21Cl3N2O3 — CID 5137112

About N-[2-chloro-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide

N-[2-chloro-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide (PubChem CID 5137112) has the molecular formula C26H21Cl3N2O3 and a molecular weight of 515.82 g/mol. Its IUPAC name is N-[2-chloro-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-chloro-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide
• PubChem CID: 5137112
• Molecular Formula: C26H21Cl3N2O3
• Molecular Weight: 515.82 g/mol
• Exact Mass: 514.06
• IUPAC Name: N-[2-chloro-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide
• SMILES: COc1c(Cl)cc(Cl)cc1C=CC(=O)Nc1cc(-c2nc3cc(C(C)C)ccc3o2)ccc1Cl
• InChI: InChI=1S/C26H21Cl3N2O3/c1-14(2)15-5-8-23-22(11-15)31-26(34-23)17-4-7-19(28)21(12-17)30-24(32)9-6-16-10-18(27)13-20(29)25(16)33-3/h4-14H,1-3H3,(H,30,32)
• InChIKey: VGKKRHAPGYMMFK-UHFFFAOYSA-N
• XLogP: 8.24
• TPSA: 64.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.82
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide?

The IUPAC name of N-[2-chloro-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide (CID 5137112) is N-[2-chloro-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide.

What is the SMILES notation for N-[2-chloro-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide?

The canonical SMILES for N-[2-chloro-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide is COc1c(Cl)cc(Cl)cc1C=CC(=O)Nc1cc(-c2nc3cc(C(C)C)ccc3o2)ccc1Cl.

What is the InChIKey of N-[2-chloro-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide?

The InChIKey is VGKKRHAPGYMMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl3N2O3/c1-14(2)15-5-8-23-22(11-15)31-26(34-23)17-4-7-19(28)21(12-17)30-24(32)9-6-16-10-18(27)13-20(29)25(16)33-3/h4-14H,1-3H3,(H,30,32).

What are the key properties of N-[2-chloro-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide?

N-[2-chloro-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide has a molecular weight of 515.82 g/mol, XLogP of 8.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-5-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 5137112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).