[4-[[4-(4-methylphenyl)-2-oxobutyl]iminomethyl]phenyl] furan-2-carboxylate

C23H21NO4 — CID 58422780

IUPAC[4-[[4-(4-methylphenyl)-2-oxobutyl]iminomethyl]phenyl] furan-2-carboxylate
SMILESCc1ccc(CCC(=O)C/N=C/c2ccc(OC(=O)c3ccco3)cc2)cc1
InChIInChI=1S/C23H21NO4/c1-17-4-6-18(7-5-17)8-11-20(25)16-24-15-19-9-12-21(13-10-19)28-23(26)22-3-2-14-27-22/h2-7,9-10,12-15H,8,11,16H2,1H3/b24-15+
InChIKeyPMOHROADNQMRAT-BUVRLJJBSA-N
MW375.42 g/mol
LogP4.43
Rot. Bonds8

About [4-[[4-(4-methylphenyl)-2-oxobutyl]iminomethyl]phenyl] furan-2-carboxylate

[4-[[4-(4-methylphenyl)-2-oxobutyl]iminomethyl]phenyl] furan-2-carboxylate (PubChem CID 58422780) has the molecular formula C23H21NO4 and a molecular weight of 375.42 g/mol. Its IUPAC name is [4-[[4-(4-methylphenyl)-2-oxobutyl]iminomethyl]phenyl] furan-2-carboxylate.

Molecular Properties

Compound Name[4-[[4-(4-methylphenyl)-2-oxobutyl]iminomethyl]phenyl] furan-2-carboxylate
PubChem CID58422780
Molecular FormulaC23H21NO4
Molecular Weight375.42 g/mol
Exact Mass375.15
IUPAC Name[4-[[4-(4-methylphenyl)-2-oxobutyl]iminomethyl]phenyl] furan-2-carboxylate
SMILESCc1ccc(CCC(=O)C/N=C/c2ccc(OC(=O)c3ccco3)cc2)cc1
InChIInChI=1S/C23H21NO4/c1-17-4-6-18(7-5-17)8-11-20(25)16-24-15-19-9-12-21(13-10-19)28-23(26)22-3-2-14-27-22/h2-7,9-10,12-15H,8,11,16H2,1H3/b24-15+
InChIKeyPMOHROADNQMRAT-BUVRLJJBSA-N
XLogP4.43
TPSA68.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-(4-methylphenyl)-2-oxobutyl]iminomethyl]phenyl] furan-2-carboxylate?
The IUPAC name of [4-[[4-(4-methylphenyl)-2-oxobutyl]iminomethyl]phenyl] furan-2-carboxylate (CID 58422780) is [4-[[4-(4-methylphenyl)-2-oxobutyl]iminomethyl]phenyl] furan-2-carboxylate.
What is the SMILES notation for [4-[[4-(4-methylphenyl)-2-oxobutyl]iminomethyl]phenyl] furan-2-carboxylate?
The canonical SMILES for [4-[[4-(4-methylphenyl)-2-oxobutyl]iminomethyl]phenyl] furan-2-carboxylate is Cc1ccc(CCC(=O)C/N=C/c2ccc(OC(=O)c3ccco3)cc2)cc1.
What is the InChIKey of [4-[[4-(4-methylphenyl)-2-oxobutyl]iminomethyl]phenyl] furan-2-carboxylate?
The InChIKey is PMOHROADNQMRAT-BUVRLJJBSA-N. The full InChI is InChI=1S/C23H21NO4/c1-17-4-6-18(7-5-17)8-11-20(25)16-24-15-19-9-12-21(13-10-19)28-23(26)22-3-2-14-27-22/h2-7,9-10,12-15H,8,11,16H2,1H3/b24-15+.
What are the key properties of [4-[[4-(4-methylphenyl)-2-oxobutyl]iminomethyl]phenyl] furan-2-carboxylate?
[4-[[4-(4-methylphenyl)-2-oxobutyl]iminomethyl]phenyl] furan-2-carboxylate has a molecular weight of 375.42 g/mol, XLogP of 4.43, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(4-methylphenyl)-2-oxobutyl]iminomethyl]phenyl] furan-2-carboxylate is sourced from PubChem (CID 58422780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).