5-[(3-dimethylphosphorylphenyl)methylcarbamoyl]-4-methylfuran-2-carboxylic acid

C16H18NO5P — CID 166289865

IUPAC5-[(3-dimethylphosphorylphenyl)methylcarbamoyl]-4-methylfuran-2-carboxylic acid
SMILESCc1cc(C(=O)O)oc1C(=O)NCc1cccc(P(C)(C)=O)c1
InChIInChI=1S/C16H18NO5P/c1-10-7-13(16(19)20)22-14(10)15(18)17-9-11-5-4-6-12(8-11)23(2,3)21/h4-8H,9H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyDYYCIQWCDREQCS-UHFFFAOYSA-N
MW335.30 g/mol
LogP2.46
Rot. Bonds5

About 5-[(3-dimethylphosphorylphenyl)methylcarbamoyl]-4-methylfuran-2-carboxylic acid

5-[(3-dimethylphosphorylphenyl)methylcarbamoyl]-4-methylfuran-2-carboxylic acid (PubChem CID 166289865) has the molecular formula C16H18NO5P and a molecular weight of 335.30 g/mol. Its IUPAC name is 5-[(3-dimethylphosphorylphenyl)methylcarbamoyl]-4-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3-dimethylphosphorylphenyl)methylcarbamoyl]-4-methylfuran-2-carboxylic acid
PubChem CID166289865
Molecular FormulaC16H18NO5P
Molecular Weight335.30 g/mol
Exact Mass335.09
IUPAC Name5-[(3-dimethylphosphorylphenyl)methylcarbamoyl]-4-methylfuran-2-carboxylic acid
SMILESCc1cc(C(=O)O)oc1C(=O)NCc1cccc(P(C)(C)=O)c1
InChIInChI=1S/C16H18NO5P/c1-10-7-13(16(19)20)22-14(10)15(18)17-9-11-5-4-6-12(8-11)23(2,3)21/h4-8H,9H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyDYYCIQWCDREQCS-UHFFFAOYSA-N
XLogP2.46
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.30
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-5-bromo-3-methylfuran-2-carboxamide
CID 47242031
N-[[3-(bromomethyl)phenyl]methyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide
CID 114313108
3-[[(4-methyl-1,2-oxazole-5-carbonyl)amino]methyl]benzoic acid
CID 66334630
3-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]furan-2-carboxamide
CID 47026736
N-benzyl-3-methyl-2-oxo-1,3-benzoxazole-6-carboxamide
CID 110766483
3-(benzamidomethyl)benzoic acid;ethane
CID 90875099
5-bromo-N-(2,3-dihydro-1H-inden-5-ylmethyl)-3-methylfuran-2-carboxamide
CID 55779404
N-[[3-(ethylcarbamoyl)phenyl]methyl]-4-methyl-2-phenyl-1,3-oxazole-5-carboxamide
CID 71873834
N-[[3-(chloromethyl)phenyl]methyl]-3-methylthiophene-2-carboxamide
CID 113272785
4-[[(2,6-dimethylbenzoyl)amino]methyl]benzoic acid
CID 103925447
N-[(3-hydroxyphenyl)methyl]-2,6-dimethylbenzamide
CID 103769243
N-benzyl-1,4-dimethylimidazole-2-carboxamide
CID 145376007

Frequently Asked Questions

What is the IUPAC name of 5-[(3-dimethylphosphorylphenyl)methylcarbamoyl]-4-methylfuran-2-carboxylic acid?
The IUPAC name of 5-[(3-dimethylphosphorylphenyl)methylcarbamoyl]-4-methylfuran-2-carboxylic acid (CID 166289865) is 5-[(3-dimethylphosphorylphenyl)methylcarbamoyl]-4-methylfuran-2-carboxylic acid.
What is the SMILES notation for 5-[(3-dimethylphosphorylphenyl)methylcarbamoyl]-4-methylfuran-2-carboxylic acid?
The canonical SMILES for 5-[(3-dimethylphosphorylphenyl)methylcarbamoyl]-4-methylfuran-2-carboxylic acid is Cc1cc(C(=O)O)oc1C(=O)NCc1cccc(P(C)(C)=O)c1.
What is the InChIKey of 5-[(3-dimethylphosphorylphenyl)methylcarbamoyl]-4-methylfuran-2-carboxylic acid?
The InChIKey is DYYCIQWCDREQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18NO5P/c1-10-7-13(16(19)20)22-14(10)15(18)17-9-11-5-4-6-12(8-11)23(2,3)21/h4-8H,9H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 5-[(3-dimethylphosphorylphenyl)methylcarbamoyl]-4-methylfuran-2-carboxylic acid?
5-[(3-dimethylphosphorylphenyl)methylcarbamoyl]-4-methylfuran-2-carboxylic acid has a molecular weight of 335.30 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-dimethylphosphorylphenyl)methylcarbamoyl]-4-methylfuran-2-carboxylic acid is sourced from PubChem (CID 166289865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).