2-[4-[(E)-C-(furan-2-yl)-N-propoxycarbonimidoyl]phenoxy]-2-methylpropanoic acid

C18H21NO5 — CID 88772153

IUPAC2-[4-[(E)-C-(furan-2-yl)-N-propoxycarbonimidoyl]phenoxy]-2-methylpropanoic acid
SMILESCCCO/N=C(\c1ccc(OC(C)(C)C(=O)O)cc1)c1ccco1
InChIInChI=1S/C18H21NO5/c1-4-11-23-19-16(15-6-5-12-22-15)13-7-9-14(10-8-13)24-18(2,3)17(20)21/h5-10,12H,4,11H2,1-3H3,(H,20,21)/b19-16+
InChIKeyCWLPJPUJPBJOBQ-KNTRCKAVSA-N
MW331.37 g/mol
LogP3.70
Rot. Bonds8

About 2-[4-[(E)-C-(furan-2-yl)-N-propoxycarbonimidoyl]phenoxy]-2-methylpropanoic acid

2-[4-[(E)-C-(furan-2-yl)-N-propoxycarbonimidoyl]phenoxy]-2-methylpropanoic acid (PubChem CID 88772153) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is 2-[4-[(E)-C-(furan-2-yl)-N-propoxycarbonimidoyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[(E)-C-(furan-2-yl)-N-propoxycarbonimidoyl]phenoxy]-2-methylpropanoic acid
PubChem CID88772153
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Name2-[4-[(E)-C-(furan-2-yl)-N-propoxycarbonimidoyl]phenoxy]-2-methylpropanoic acid
SMILESCCCO/N=C(\c1ccc(OC(C)(C)C(=O)O)cc1)c1ccco1
InChIInChI=1S/C18H21NO5/c1-4-11-23-19-16(15-6-5-12-22-15)13-7-9-14(10-8-13)24-18(2,3)17(20)21/h5-10,12H,4,11H2,1-3H3,(H,20,21)/b19-16+
InChIKeyCWLPJPUJPBJOBQ-KNTRCKAVSA-N
XLogP3.70
TPSA81.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(E)-C-(4-chlorophenyl)-N-undecoxycarbonimidoyl]phenoxy]-2-methylpropanoic acid
CID 46878787
2-[4-(furan-2-yl)phenoxy]-2-methylpropanoic acid
CID 878489
1-(furan-2-yl)-3-(4-propoxyphenyl)propane-1,3-dione
CID 43321190
4-[2-[4-(2-carboxypropan-2-yloxy)phenyl]ethoxy]benzoic acid
CID 141111736
2-[4-(N-hydroxy-C-thiophen-2-ylcarbonimidoyl)phenoxy]-2-methylpropanoic acid
CID 88771344
2-[4-(2-chloroethoxy)phenoxy]-2-methylpropanoic acid
CID 22041503
(4-pentoxycarbonylphenyl) furan-2-carboxylate
CID 4024442
2-methyl-2-[4-(trifluoromethoxy)phenoxy]propanoic acid
CID 141051034
methyl 2-[[furan-2-yl(phenyl)methylidene]amino]acetate
CID 141348967
propyl 2-[furan-2-carbonyl(methyl)amino]acetate
CID 91700657
2-methyl-2-(3-pentanoylphenoxy)propanoic acid
CID 71382552
4-(2-methyl-1-oxo-1-phenylmethoxypropan-2-yl)oxybenzoic acid
CID 67548633

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-C-(furan-2-yl)-N-propoxycarbonimidoyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[(E)-C-(furan-2-yl)-N-propoxycarbonimidoyl]phenoxy]-2-methylpropanoic acid (CID 88772153) is 2-[4-[(E)-C-(furan-2-yl)-N-propoxycarbonimidoyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[(E)-C-(furan-2-yl)-N-propoxycarbonimidoyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[(E)-C-(furan-2-yl)-N-propoxycarbonimidoyl]phenoxy]-2-methylpropanoic acid is CCCO/N=C(\c1ccc(OC(C)(C)C(=O)O)cc1)c1ccco1.
What is the InChIKey of 2-[4-[(E)-C-(furan-2-yl)-N-propoxycarbonimidoyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is CWLPJPUJPBJOBQ-KNTRCKAVSA-N. The full InChI is InChI=1S/C18H21NO5/c1-4-11-23-19-16(15-6-5-12-22-15)13-7-9-14(10-8-13)24-18(2,3)17(20)21/h5-10,12H,4,11H2,1-3H3,(H,20,21)/b19-16+.
What are the key properties of 2-[4-[(E)-C-(furan-2-yl)-N-propoxycarbonimidoyl]phenoxy]-2-methylpropanoic acid?
2-[4-[(E)-C-(furan-2-yl)-N-propoxycarbonimidoyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 331.37 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-C-(furan-2-yl)-N-propoxycarbonimidoyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 88772153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).