butyl 4-[[5-[(3-chlorophenoxy)methyl]furan-2-carbonyl]amino]benzoate

C23H22ClNO5 — CID 4549301

IUPACbutyl 4-[[5-[(3-chlorophenoxy)methyl]furan-2-carbonyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)c2ccc(COc3cccc(Cl)c3)o2)cc1
InChIInChI=1S/C23H22ClNO5/c1-2-3-13-28-23(27)16-7-9-18(10-8-16)25-22(26)21-12-11-20(30-21)15-29-19-6-4-5-17(24)14-19/h4-12,14H,2-3,13,15H2,1H3,(H,25,26)
InChIKeyCBQVVKNRZUQSIX-UHFFFAOYSA-N
MW427.88 g/mol
LogP5.72
Rot. Bonds9

About butyl 4-[[5-[(3-chlorophenoxy)methyl]furan-2-carbonyl]amino]benzoate

butyl 4-[[5-[(3-chlorophenoxy)methyl]furan-2-carbonyl]amino]benzoate (PubChem CID 4549301) has the molecular formula C23H22ClNO5 and a molecular weight of 427.88 g/mol. Its IUPAC name is butyl 4-[[5-[(3-chlorophenoxy)methyl]furan-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[5-[(3-chlorophenoxy)methyl]furan-2-carbonyl]amino]benzoate
PubChem CID4549301
Molecular FormulaC23H22ClNO5
Molecular Weight427.88 g/mol
Exact Mass427.12
IUPAC Namebutyl 4-[[5-[(3-chlorophenoxy)methyl]furan-2-carbonyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)c2ccc(COc3cccc(Cl)c3)o2)cc1
InChIInChI=1S/C23H22ClNO5/c1-2-3-13-28-23(27)16-7-9-18(10-8-16)25-22(26)21-12-11-20(30-21)15-29-19-6-4-5-17(24)14-19/h4-12,14H,2-3,13,15H2,1H3,(H,25,26)
InChIKeyCBQVVKNRZUQSIX-UHFFFAOYSA-N
XLogP5.72
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.88
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze butyl 4-[[5-[(3-chlorophenoxy)methyl]furan-2-carbonyl]amino]benzoate with MolForge

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Related Compounds

5-[(3-chlorophenoxy)methyl]-N-(3,4-dichlorophenyl)furan-2-carboxamide
CID 19446098
hexyl 4-[[2-(3-chlorophenoxy)acetyl]amino]benzoate
CID 19165925
N-[4-[(4-ethoxyphenyl)carbamoyl]phenyl]-5-(phenoxymethyl)furan-2-carboxamide
CID 26774462
butyl 4-[[(2S)-2-(3-chlorophenoxy)butanoyl]amino]benzoate
CID 28567491
N-[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-5-[(3-chlorophenoxy)methyl]furan-2-carboxamide
CID 996913
N-(4-acetylphenyl)-5-[(4-chloro-3-methylphenoxy)methyl]furan-2-carboxamide
CID 19416966
5-[(3-chlorophenoxy)methyl]-N-(2-methylpropyl)furan-2-carboxamide
CID 19446135
5-[(3-chlorophenoxy)methyl]-N-(2-chlorophenyl)furan-2-carboxamide
CID 35526540
N-(3-chloro-2-methylphenyl)-5-[(3-chlorophenoxy)methyl]furan-2-carboxamide
CID 19446073
4-[[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-carbonyl]amino]benzoate
CID 4050771
propyl 4-[[2-[2-(3-chlorophenoxy)acetyl]oxyacetyl]amino]benzoate
CID 7803729
N-(4-acetamidophenyl)-5-[(4-acetylphenoxy)methyl]furan-2-carboxamide
CID 19455187

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[5-[(3-chlorophenoxy)methyl]furan-2-carbonyl]amino]benzoate?
The IUPAC name of butyl 4-[[5-[(3-chlorophenoxy)methyl]furan-2-carbonyl]amino]benzoate (CID 4549301) is butyl 4-[[5-[(3-chlorophenoxy)methyl]furan-2-carbonyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[5-[(3-chlorophenoxy)methyl]furan-2-carbonyl]amino]benzoate?
The canonical SMILES for butyl 4-[[5-[(3-chlorophenoxy)methyl]furan-2-carbonyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)c2ccc(COc3cccc(Cl)c3)o2)cc1.
What is the InChIKey of butyl 4-[[5-[(3-chlorophenoxy)methyl]furan-2-carbonyl]amino]benzoate?
The InChIKey is CBQVVKNRZUQSIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClNO5/c1-2-3-13-28-23(27)16-7-9-18(10-8-16)25-22(26)21-12-11-20(30-21)15-29-19-6-4-5-17(24)14-19/h4-12,14H,2-3,13,15H2,1H3,(H,25,26).
What are the key properties of butyl 4-[[5-[(3-chlorophenoxy)methyl]furan-2-carbonyl]amino]benzoate?
butyl 4-[[5-[(3-chlorophenoxy)methyl]furan-2-carbonyl]amino]benzoate has a molecular weight of 427.88 g/mol, XLogP of 5.72, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[5-[(3-chlorophenoxy)methyl]furan-2-carbonyl]amino]benzoate is sourced from PubChem (CID 4549301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).