N-[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide

C28H22Cl2N2O3 — CID 40862933

About N-[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide

N-[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide (PubChem CID 40862933) has the molecular formula C28H22Cl2N2O3 and a molecular weight of 505.40 g/mol. Its IUPAC name is N-[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
• PubChem CID: 40862933
• Molecular Formula: C28H22Cl2N2O3
• Molecular Weight: 505.40 g/mol
• Exact Mass: 504.10
• IUPAC Name: N-[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
• SMILES: CC[C@@H](C)c1ccc2oc(-c3ccc(NC(=O)c4ccc(-c5ccc(Cl)c(Cl)c5)o4)cc3)nc2c1
• InChI: InChI=1S/C28H22Cl2N2O3/c1-3-16(2)18-7-11-25-23(15-18)32-28(35-25)17-4-8-20(9-5-17)31-27(33)26-13-12-24(34-26)19-6-10-21(29)22(30)14-19/h4-16H,3H2,1-2H3,(H,31,33)/t16-/m1/s1
• InChIKey: TYKNGLNMTUQEDL-MRXNPFEDSA-N
• XLogP: 8.83
• TPSA: 68.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.40
LogP ≤ 5	8.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide?

The IUPAC name of N-[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide (CID 40862933) is N-[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide.

What is the SMILES notation for N-[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide?

The canonical SMILES for N-[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide is CC[C@@H](C)c1ccc2oc(-c3ccc(NC(=O)c4ccc(-c5ccc(Cl)c(Cl)c5)o4)cc3)nc2c1.

What is the InChIKey of N-[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide?

The InChIKey is TYKNGLNMTUQEDL-MRXNPFEDSA-N. The full InChI is InChI=1S/C28H22Cl2N2O3/c1-3-16(2)18-7-11-25-23(15-18)32-28(35-25)17-4-8-20(9-5-17)31-27(33)26-13-12-24(34-26)19-6-10-21(29)22(30)14-19/h4-16H,3H2,1-2H3,(H,31,33)/t16-/m1/s1.

What are the key properties of N-[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide?

N-[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide has a molecular weight of 505.40 g/mol, XLogP of 8.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-[(2R)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide is sourced from PubChem (CID 40862933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).