5-[1-[(4-chlorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]-N-(furan-2-ylmethyl)pentanamide

C25H24ClN3O4 — CID 3236472

IUPAC5-[1-[(4-chlorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]-N-(furan-2-ylmethyl)pentanamide
SMILESO=C(CCCCn1c(=O)c2ccccc2n(Cc2ccc(Cl)cc2)c1=O)NCc1ccco1
InChIInChI=1S/C25H24ClN3O4/c26-19-12-10-18(11-13-19)17-29-22-8-2-1-7-21(22)24(31)28(25(29)32)14-4-3-9-23(30)27-16-20-6-5-15-33-20/h1-2,5-8,10-13,15H,3-4,9,14,16-17H2,(H,27,30)
InChIKeyMFRMHZOSOVEAOH-UHFFFAOYSA-N
MW465.94 g/mol
LogP3.94
Rot. Bonds9

About 5-[1-[(4-chlorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]-N-(furan-2-ylmethyl)pentanamide

5-[1-[(4-chlorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]-N-(furan-2-ylmethyl)pentanamide (PubChem CID 3236472) has the molecular formula C25H24ClN3O4 and a molecular weight of 465.94 g/mol. Its IUPAC name is 5-[1-[(4-chlorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]-N-(furan-2-ylmethyl)pentanamide.

Molecular Properties

Compound Name5-[1-[(4-chlorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]-N-(furan-2-ylmethyl)pentanamide
PubChem CID3236472
Molecular FormulaC25H24ClN3O4
Molecular Weight465.94 g/mol
Exact Mass465.15
IUPAC Name5-[1-[(4-chlorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]-N-(furan-2-ylmethyl)pentanamide
SMILESO=C(CCCCn1c(=O)c2ccccc2n(Cc2ccc(Cl)cc2)c1=O)NCc1ccco1
InChIInChI=1S/C25H24ClN3O4/c26-19-12-10-18(11-13-19)17-29-22-8-2-1-7-21(22)24(31)28(25(29)32)14-4-3-9-23(30)27-16-20-6-5-15-33-20/h1-2,5-8,10-13,15H,3-4,9,14,16-17H2,(H,27,30)
InChIKeyMFRMHZOSOVEAOH-UHFFFAOYSA-N
XLogP3.94
TPSA86.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.94
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[(4-chlorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]-N-(furan-2-ylmethyl)pentanamide?
The IUPAC name of 5-[1-[(4-chlorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]-N-(furan-2-ylmethyl)pentanamide (CID 3236472) is 5-[1-[(4-chlorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]-N-(furan-2-ylmethyl)pentanamide.
What is the SMILES notation for 5-[1-[(4-chlorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]-N-(furan-2-ylmethyl)pentanamide?
The canonical SMILES for 5-[1-[(4-chlorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]-N-(furan-2-ylmethyl)pentanamide is O=C(CCCCn1c(=O)c2ccccc2n(Cc2ccc(Cl)cc2)c1=O)NCc1ccco1.
What is the InChIKey of 5-[1-[(4-chlorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]-N-(furan-2-ylmethyl)pentanamide?
The InChIKey is MFRMHZOSOVEAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O4/c26-19-12-10-18(11-13-19)17-29-22-8-2-1-7-21(22)24(31)28(25(29)32)14-4-3-9-23(30)27-16-20-6-5-15-33-20/h1-2,5-8,10-13,15H,3-4,9,14,16-17H2,(H,27,30).
What are the key properties of 5-[1-[(4-chlorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]-N-(furan-2-ylmethyl)pentanamide?
5-[1-[(4-chlorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]-N-(furan-2-ylmethyl)pentanamide has a molecular weight of 465.94 g/mol, XLogP of 3.94, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(4-chlorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]-N-(furan-2-ylmethyl)pentanamide is sourced from PubChem (CID 3236472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).