3-(N-ethoxy-C-propylcarbonimidoyl)-4-hydroxy-6-phenylpyran-2-one

C17H19NO4 — CID 173457729

IUPAC3-(N-ethoxy-C-propylcarbonimidoyl)-4-hydroxy-6-phenylpyran-2-one
SMILESCCCC(=NOCC)c1c(O)cc(-c2ccccc2)oc1=O
InChIInChI=1S/C17H19NO4/c1-3-8-13(18-21-4-2)16-14(19)11-15(22-17(16)20)12-9-6-5-7-10-12/h5-7,9-11,19H,3-4,8H2,1-2H3
InChIKeySFTAKBNFUCIRKN-UHFFFAOYSA-N
MW301.34 g/mol
LogP3.55
Rot. Bonds6

About 3-(N-ethoxy-C-propylcarbonimidoyl)-4-hydroxy-6-phenylpyran-2-one

3-(N-ethoxy-C-propylcarbonimidoyl)-4-hydroxy-6-phenylpyran-2-one (PubChem CID 173457729) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is 3-(N-ethoxy-C-propylcarbonimidoyl)-4-hydroxy-6-phenylpyran-2-one.

Molecular Properties

Compound Name3-(N-ethoxy-C-propylcarbonimidoyl)-4-hydroxy-6-phenylpyran-2-one
PubChem CID173457729
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name3-(N-ethoxy-C-propylcarbonimidoyl)-4-hydroxy-6-phenylpyran-2-one
SMILESCCCC(=NOCC)c1c(O)cc(-c2ccccc2)oc1=O
InChIInChI=1S/C17H19NO4/c1-3-8-13(18-21-4-2)16-14(19)11-15(22-17(16)20)12-9-6-5-7-10-12/h5-7,9-11,19H,3-4,8H2,1-2H3
InChIKeySFTAKBNFUCIRKN-UHFFFAOYSA-N
XLogP3.55
TPSA72.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-3-[(E)-N-ethoxy-C-propylcarbonimidoyl]-4-hydroxychromen-2-one
CID 137316863
3-[(E)-N-ethoxy-C-propylcarbonimidoyl]-4-hydroxy-6-methylchromen-2-one
CID 137306635
5-(N-ethoxy-C-propylcarbonimidoyl)-4-hydroxy-2,2-diphenyl-3H-pyran-6-one
CID 165363421
ethyl 4-(4-chlorophenyl)-2-oxo-6-phenylpyran-3-carboxylate
CID 138984790
3-(4-methylbenzoyl)-6-phenyl-4-propylpyran-2-one
CID 56931655
ethyl 1,8-dioxo-3,6-diphenylpyrano[3,4-c]pyran-4-carboxylate
CID 24774597
3-(4-bromobenzoyl)-6-phenyl-4-propylpyran-2-one
CID 56931658
3-[(Z)-N-ethoxy-C-methylcarbonimidoyl]-4-hydroxy-1,6-diphenylpyridin-2-one
CID 135401362
methyl 2-oxo-4,6-diphenylpyran-3-carboxylate
CID 138984792
ethyl 6-(4-tert-butylphenyl)-2-oxo-4-phenylpyran-3-carboxylate
CID 138984794
ethane;6-ethoxy-5,7-dihydroxy-2-phenylchromen-4-one
CID 145053465
methyl 4-methoxy-2-oxo-6-phenylpyran-3-carboxylate
CID 14000298

Frequently Asked Questions

What is the IUPAC name of 3-(N-ethoxy-C-propylcarbonimidoyl)-4-hydroxy-6-phenylpyran-2-one?
The IUPAC name of 3-(N-ethoxy-C-propylcarbonimidoyl)-4-hydroxy-6-phenylpyran-2-one (CID 173457729) is 3-(N-ethoxy-C-propylcarbonimidoyl)-4-hydroxy-6-phenylpyran-2-one.
What is the SMILES notation for 3-(N-ethoxy-C-propylcarbonimidoyl)-4-hydroxy-6-phenylpyran-2-one?
The canonical SMILES for 3-(N-ethoxy-C-propylcarbonimidoyl)-4-hydroxy-6-phenylpyran-2-one is CCCC(=NOCC)c1c(O)cc(-c2ccccc2)oc1=O.
What is the InChIKey of 3-(N-ethoxy-C-propylcarbonimidoyl)-4-hydroxy-6-phenylpyran-2-one?
The InChIKey is SFTAKBNFUCIRKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c1-3-8-13(18-21-4-2)16-14(19)11-15(22-17(16)20)12-9-6-5-7-10-12/h5-7,9-11,19H,3-4,8H2,1-2H3.
What are the key properties of 3-(N-ethoxy-C-propylcarbonimidoyl)-4-hydroxy-6-phenylpyran-2-one?
3-(N-ethoxy-C-propylcarbonimidoyl)-4-hydroxy-6-phenylpyran-2-one has a molecular weight of 301.34 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-ethoxy-C-propylcarbonimidoyl)-4-hydroxy-6-phenylpyran-2-one is sourced from PubChem (CID 173457729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).