N-[(7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-5-(4-methoxyphenyl)furan-2-carboxamide

C25H20ClN3O4 — CID 45173766

About N-[(7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-5-(4-methoxyphenyl)furan-2-carboxamide

N-[(7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-5-(4-methoxyphenyl)furan-2-carboxamide (PubChem CID 45173766) has the molecular formula C25H20ClN3O4 and a molecular weight of 461.91 g/mol. Its IUPAC name is N-[(7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-5-(4-methoxyphenyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[(7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-5-(4-methoxyphenyl)furan-2-carboxamide
• PubChem CID: 45173766
• Molecular Formula: C25H20ClN3O4
• Molecular Weight: 461.91 g/mol
• Exact Mass: 461.11
• IUPAC Name: N-[(7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-5-(4-methoxyphenyl)furan-2-carboxamide
• SMILES: COc1ccc(-c2ccc(C(=O)NCC3Cc4cc(-c5cncnc5)cc(Cl)c4O3)o2)cc1
• InChI: InChI=1S/C25H20ClN3O4/c1-31-19-4-2-15(3-5-19)22-6-7-23(33-22)25(30)29-13-20-9-17-8-16(10-21(26)24(17)32-20)18-11-27-14-28-12-18/h2-8,10-12,14,20H,9,13H2,1H3,(H,29,30)
• InChIKey: ANMNIINAWAUMQJ-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 86.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.91
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-5-(4-methoxyphenyl)furan-2-carboxamide?

The IUPAC name of N-[(7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-5-(4-methoxyphenyl)furan-2-carboxamide (CID 45173766) is N-[(7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-5-(4-methoxyphenyl)furan-2-carboxamide.

What is the SMILES notation for N-[(7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-5-(4-methoxyphenyl)furan-2-carboxamide?

The canonical SMILES for N-[(7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-5-(4-methoxyphenyl)furan-2-carboxamide is COc1ccc(-c2ccc(C(=O)NCC3Cc4cc(-c5cncnc5)cc(Cl)c4O3)o2)cc1.

What is the InChIKey of N-[(7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-5-(4-methoxyphenyl)furan-2-carboxamide?

The InChIKey is ANMNIINAWAUMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN3O4/c1-31-19-4-2-15(3-5-19)22-6-7-23(33-22)25(30)29-13-20-9-17-8-16(10-21(26)24(17)32-20)18-11-27-14-28-12-18/h2-8,10-12,14,20H,9,13H2,1H3,(H,29,30).

What are the key properties of N-[(7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-5-(4-methoxyphenyl)furan-2-carboxamide?

N-[(7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-5-(4-methoxyphenyl)furan-2-carboxamide has a molecular weight of 461.91 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(7-chloro-5-pyrimidin-5-yl-2,3-dihydro-1-benzofuran-2-yl)methyl]-5-(4-methoxyphenyl)furan-2-carboxamide is sourced from PubChem (CID 45173766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).