(3,4-dimethylphenyl) 4-(furan-2-carbonylamino)benzoate

C20H17NO4 — CID 761866

IUPAC(3,4-dimethylphenyl) 4-(furan-2-carbonylamino)benzoate
SMILESCc1ccc(OC(=O)c2ccc(NC(=O)c3ccco3)cc2)cc1C
InChIInChI=1S/C20H17NO4/c1-13-5-10-17(12-14(13)2)25-20(23)15-6-8-16(9-7-15)21-19(22)18-4-3-11-24-18/h3-12H,1-2H3,(H,21,22)
InChIKeyJWXWILKTPOXEQQ-UHFFFAOYSA-N
MW335.36 g/mol
LogP4.37
Rot. Bonds4

About (3,4-dimethylphenyl) 4-(furan-2-carbonylamino)benzoate

(3,4-dimethylphenyl) 4-(furan-2-carbonylamino)benzoate (PubChem CID 761866) has the molecular formula C20H17NO4 and a molecular weight of 335.36 g/mol. Its IUPAC name is (3,4-dimethylphenyl) 4-(furan-2-carbonylamino)benzoate.

Molecular Properties

Compound Name(3,4-dimethylphenyl) 4-(furan-2-carbonylamino)benzoate
PubChem CID761866
Molecular FormulaC20H17NO4
Molecular Weight335.36 g/mol
Exact Mass335.12
IUPAC Name(3,4-dimethylphenyl) 4-(furan-2-carbonylamino)benzoate
SMILESCc1ccc(OC(=O)c2ccc(NC(=O)c3ccco3)cc2)cc1C
InChIInChI=1S/C20H17NO4/c1-13-5-10-17(12-14(13)2)25-20(23)15-6-8-16(9-7-15)21-19(22)18-4-3-11-24-18/h3-12H,1-2H3,(H,21,22)
InChIKeyJWXWILKTPOXEQQ-UHFFFAOYSA-N
XLogP4.37
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-methylphenyl) 4-(furan-2-carbonylamino)benzoate
CID 23995743
N-(3,4-dimethylphenyl)furan-2-carboxamide
CID 689600
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-(furan-2-carbonylamino)benzoate
CID 8909413
(3,4-dimethylphenyl) 4-acetamidobenzoate
CID 4010192
[4-(furan-2-carbonylamino)-3-methylphenyl] furan-2-carboxylate
CID 1234570
(2-methoxy-4-methylphenyl) 4-(furan-2-carbonylamino)benzoate
CID 51205552
[4-(furan-2-carbonylamino)phenyl] acetate
CID 1262434
[3-(thiophene-2-carbonylamino)phenyl] 4-(furan-2-carbonylamino)benzoate
CID 86953657
N-[4-[[(E)-3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]amino]phenyl]furan-2-carboxamide
CID 51045899
N-[4-(furan-2-carbonylamino)phenyl]furan-2-carboxamide
CID 565232
methyl 4-[[4-(furan-2-carbonylamino)phenoxy]methyl]benzoate
CID 112787723
(4,5-dimethoxy-2-methylphenyl)methyl 4-(furan-2-carbonylamino)benzoate
CID 7734391

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylphenyl) 4-(furan-2-carbonylamino)benzoate?
The IUPAC name of (3,4-dimethylphenyl) 4-(furan-2-carbonylamino)benzoate (CID 761866) is (3,4-dimethylphenyl) 4-(furan-2-carbonylamino)benzoate.
What is the SMILES notation for (3,4-dimethylphenyl) 4-(furan-2-carbonylamino)benzoate?
The canonical SMILES for (3,4-dimethylphenyl) 4-(furan-2-carbonylamino)benzoate is Cc1ccc(OC(=O)c2ccc(NC(=O)c3ccco3)cc2)cc1C.
What is the InChIKey of (3,4-dimethylphenyl) 4-(furan-2-carbonylamino)benzoate?
The InChIKey is JWXWILKTPOXEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO4/c1-13-5-10-17(12-14(13)2)25-20(23)15-6-8-16(9-7-15)21-19(22)18-4-3-11-24-18/h3-12H,1-2H3,(H,21,22).
What are the key properties of (3,4-dimethylphenyl) 4-(furan-2-carbonylamino)benzoate?
(3,4-dimethylphenyl) 4-(furan-2-carbonylamino)benzoate has a molecular weight of 335.36 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylphenyl) 4-(furan-2-carbonylamino)benzoate is sourced from PubChem (CID 761866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).