4-[N-[(3-chlorophenyl)methyl]-C-pentadecylcarbonimidoyl]-3-hydroxy-2-(hydroxymethyl)-2H-furan-5-one

C28H42ClNO4 — CID 135797392

IUPAC4-[N-[(3-chlorophenyl)methyl]-C-pentadecylcarbonimidoyl]-3-hydroxy-2-(hydroxymethyl)-2H-furan-5-one
SMILESCCCCCCCCCCCCCCC/C(=N\Cc1cccc(Cl)c1)C1=C(O)C(CO)OC1=O
InChIInChI=1S/C28H42ClNO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-24(26-27(32)25(21-31)34-28(26)33)30-20-22-16-15-17-23(29)19-22/h15-17,19,25,31-32H,2-14,18,20-21H2,1H3/b30-24+
InChIKeyDMVRHIRJSFFEFD-BGABXYSRSA-N
MW492.10 g/mol
LogP7.49
Rot. Bonds18

About 4-[N-[(3-chlorophenyl)methyl]-C-pentadecylcarbonimidoyl]-3-hydroxy-2-(hydroxymethyl)-2H-furan-5-one

4-[N-[(3-chlorophenyl)methyl]-C-pentadecylcarbonimidoyl]-3-hydroxy-2-(hydroxymethyl)-2H-furan-5-one (PubChem CID 135797392) has the molecular formula C28H42ClNO4 and a molecular weight of 492.10 g/mol. Its IUPAC name is 4-[N-[(3-chlorophenyl)methyl]-C-pentadecylcarbonimidoyl]-3-hydroxy-2-(hydroxymethyl)-2H-furan-5-one.

Molecular Properties

Compound Name4-[N-[(3-chlorophenyl)methyl]-C-pentadecylcarbonimidoyl]-3-hydroxy-2-(hydroxymethyl)-2H-furan-5-one
PubChem CID135797392
Molecular FormulaC28H42ClNO4
Molecular Weight492.10 g/mol
Exact Mass491.28
IUPAC Name4-[N-[(3-chlorophenyl)methyl]-C-pentadecylcarbonimidoyl]-3-hydroxy-2-(hydroxymethyl)-2H-furan-5-one
SMILESCCCCCCCCCCCCCCC/C(=N\Cc1cccc(Cl)c1)C1=C(O)C(CO)OC1=O
InChIInChI=1S/C28H42ClNO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-24(26-27(32)25(21-31)34-28(26)33)30-20-22-16-15-17-23(29)19-22/h15-17,19,25,31-32H,2-14,18,20-21H2,1H3/b30-24+
InChIKeyDMVRHIRJSFFEFD-BGABXYSRSA-N
XLogP7.49
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.10
LogP ≤ 57.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[N-[(3-chlorophenyl)methyl]-C-pentadecylcarbonimidoyl]-3-hydroxy-2-(hydroxymethyl)-2H-furan-5-one?
The IUPAC name of 4-[N-[(3-chlorophenyl)methyl]-C-pentadecylcarbonimidoyl]-3-hydroxy-2-(hydroxymethyl)-2H-furan-5-one (CID 135797392) is 4-[N-[(3-chlorophenyl)methyl]-C-pentadecylcarbonimidoyl]-3-hydroxy-2-(hydroxymethyl)-2H-furan-5-one.
What is the SMILES notation for 4-[N-[(3-chlorophenyl)methyl]-C-pentadecylcarbonimidoyl]-3-hydroxy-2-(hydroxymethyl)-2H-furan-5-one?
The canonical SMILES for 4-[N-[(3-chlorophenyl)methyl]-C-pentadecylcarbonimidoyl]-3-hydroxy-2-(hydroxymethyl)-2H-furan-5-one is CCCCCCCCCCCCCCC/C(=N\Cc1cccc(Cl)c1)C1=C(O)C(CO)OC1=O.
What is the InChIKey of 4-[N-[(3-chlorophenyl)methyl]-C-pentadecylcarbonimidoyl]-3-hydroxy-2-(hydroxymethyl)-2H-furan-5-one?
The InChIKey is DMVRHIRJSFFEFD-BGABXYSRSA-N. The full InChI is InChI=1S/C28H42ClNO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-24(26-27(32)25(21-31)34-28(26)33)30-20-22-16-15-17-23(29)19-22/h15-17,19,25,31-32H,2-14,18,20-21H2,1H3/b30-24+.
What are the key properties of 4-[N-[(3-chlorophenyl)methyl]-C-pentadecylcarbonimidoyl]-3-hydroxy-2-(hydroxymethyl)-2H-furan-5-one?
4-[N-[(3-chlorophenyl)methyl]-C-pentadecylcarbonimidoyl]-3-hydroxy-2-(hydroxymethyl)-2H-furan-5-one has a molecular weight of 492.10 g/mol, XLogP of 7.49, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-[(3-chlorophenyl)methyl]-C-pentadecylcarbonimidoyl]-3-hydroxy-2-(hydroxymethyl)-2H-furan-5-one is sourced from PubChem (CID 135797392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).