4-[[4-(4-acetamidophenyl)phenoxy]methyl]-5-methylfuran-2-carboxylic acid

C21H19NO5 — CID 90656143

IUPAC4-[[4-(4-acetamidophenyl)phenoxy]methyl]-5-methylfuran-2-carboxylic acid
SMILESCC(=O)Nc1ccc(-c2ccc(OCc3cc(C(=O)O)oc3C)cc2)cc1
InChIInChI=1S/C21H19NO5/c1-13-17(11-20(27-13)21(24)25)12-26-19-9-5-16(6-10-19)15-3-7-18(8-4-15)22-14(2)23/h3-11H,12H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyUCEQHFNUULFXBI-UHFFFAOYSA-N
MW365.39 g/mol
LogP4.49
Rot. Bonds6

About 4-[[4-(4-acetamidophenyl)phenoxy]methyl]-5-methylfuran-2-carboxylic acid

4-[[4-(4-acetamidophenyl)phenoxy]methyl]-5-methylfuran-2-carboxylic acid (PubChem CID 90656143) has the molecular formula C21H19NO5 and a molecular weight of 365.39 g/mol. Its IUPAC name is 4-[[4-(4-acetamidophenyl)phenoxy]methyl]-5-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name4-[[4-(4-acetamidophenyl)phenoxy]methyl]-5-methylfuran-2-carboxylic acid
PubChem CID90656143
Molecular FormulaC21H19NO5
Molecular Weight365.39 g/mol
Exact Mass365.13
IUPAC Name4-[[4-(4-acetamidophenyl)phenoxy]methyl]-5-methylfuran-2-carboxylic acid
SMILESCC(=O)Nc1ccc(-c2ccc(OCc3cc(C(=O)O)oc3C)cc2)cc1
InChIInChI=1S/C21H19NO5/c1-13-17(11-20(27-13)21(24)25)12-26-19-9-5-16(6-10-19)15-3-7-18(8-4-15)22-14(2)23/h3-11H,12H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyUCEQHFNUULFXBI-UHFFFAOYSA-N
XLogP4.49
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'furan_acid_A(4)', 'substructure': 'N/A'}

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Related Compounds

4-{[5-Methyl-4-(phenoxymethyl)-2-furoyl]amino}benzoic acid
CID 2223096
[2-(4-Methylanilino)-2-oxoethyl] 2-(6-methoxy-1-benzofuran-3-yl)acetate
CID 2538738
[2-(4-Methylanilino)-2-oxo-1-phenylethyl] 2,5-dimethylfuran-3-carboxylate
CID 4882169
[2-(2-Carbamoylanilino)-2-oxoethyl] 3-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 9111326
[2-[4-(Difluoromethoxy)anilino]-2-oxoethyl] 3-(methoxymethyl)-1-benzofuran-2-carboxylate
CID 7550840
4-({[5-(Phenoxymethyl)furan-2-yl]carbonyl}amino)benzoic acid
CID 7680503
Oxamic acid derivative, 2
CID 16755866
4-{[(4-Methylphenyl)amino]carbonyl}phenyl 2-furoate
CID 725089
[2-(3-Methylanilino)-2-oxoethyl] 2-(6-methoxy-1-benzofuran-3-yl)acetate
CID 2538720
(2-Anilino-2-oxoethyl) 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 7186945
5-[4-[(4-Benzoylphenyl)carbamoyl]phenyl]furan-2-carboxylic acid
CID 16202982
5-(4-{[(Tert-butoxy)carbonyl]amino}phenyl)furan-2-carboxylic acid
CID 58993409

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-acetamidophenyl)phenoxy]methyl]-5-methylfuran-2-carboxylic acid?
The IUPAC name of 4-[[4-(4-acetamidophenyl)phenoxy]methyl]-5-methylfuran-2-carboxylic acid (CID 90656143) is 4-[[4-(4-acetamidophenyl)phenoxy]methyl]-5-methylfuran-2-carboxylic acid.
What is the SMILES notation for 4-[[4-(4-acetamidophenyl)phenoxy]methyl]-5-methylfuran-2-carboxylic acid?
The canonical SMILES for 4-[[4-(4-acetamidophenyl)phenoxy]methyl]-5-methylfuran-2-carboxylic acid is CC(=O)Nc1ccc(-c2ccc(OCc3cc(C(=O)O)oc3C)cc2)cc1.
What is the InChIKey of 4-[[4-(4-acetamidophenyl)phenoxy]methyl]-5-methylfuran-2-carboxylic acid?
The InChIKey is UCEQHFNUULFXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO5/c1-13-17(11-20(27-13)21(24)25)12-26-19-9-5-16(6-10-19)15-3-7-18(8-4-15)22-14(2)23/h3-11H,12H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 4-[[4-(4-acetamidophenyl)phenoxy]methyl]-5-methylfuran-2-carboxylic acid?
4-[[4-(4-acetamidophenyl)phenoxy]methyl]-5-methylfuran-2-carboxylic acid has a molecular weight of 365.39 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-acetamidophenyl)phenoxy]methyl]-5-methylfuran-2-carboxylic acid is sourced from PubChem (CID 90656143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).