3,4-dihydroxy-2-(4-phenylbutyl)-2H-furan-5-one;quinoline

C23H23NO4 — CID 159162864

IUPAC3,4-dihydroxy-2-(4-phenylbutyl)-2H-furan-5-one;quinoline
SMILESO=C1OC(CCCCc2ccccc2)C(O)=C1O.c1ccc2ncccc2c1
InChIInChI=1S/C14H16O4.C9H7N/c15-12-11(18-14(17)13(12)16)9-5-4-8-10-6-2-1-3-7-10;1-2-6-9-8(4-1)5-3-7-10-9/h1-3,6-7,11,15-16H,4-5,8-9H2;1-7H
InChIKeyKKSGLNUANAHJGS-UHFFFAOYSA-N
MW377.44 g/mol
LogP4.89
Rot. Bonds5

About 3,4-dihydroxy-2-(4-phenylbutyl)-2H-furan-5-one;quinoline

3,4-dihydroxy-2-(4-phenylbutyl)-2H-furan-5-one;quinoline (PubChem CID 159162864) has the molecular formula C23H23NO4 and a molecular weight of 377.44 g/mol. Its IUPAC name is 3,4-dihydroxy-2-(4-phenylbutyl)-2H-furan-5-one;quinoline.

Molecular Properties

Compound Name3,4-dihydroxy-2-(4-phenylbutyl)-2H-furan-5-one;quinoline
PubChem CID159162864
Molecular FormulaC23H23NO4
Molecular Weight377.44 g/mol
Exact Mass377.16
IUPAC Name3,4-dihydroxy-2-(4-phenylbutyl)-2H-furan-5-one;quinoline
SMILESO=C1OC(CCCCc2ccccc2)C(O)=C1O.c1ccc2ncccc2c1
InChIInChI=1S/C14H16O4.C9H7N/c15-12-11(18-14(17)13(12)16)9-5-4-8-10-6-2-1-3-7-10;1-2-6-9-8(4-1)5-3-7-10-9/h1-3,6-7,11,15-16H,4-5,8-9H2;1-7H
InChIKeyKKSGLNUANAHJGS-UHFFFAOYSA-N
XLogP4.89
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-2-(4-phenylbutyl)-2H-furan-5-one;quinoline?
The IUPAC name of 3,4-dihydroxy-2-(4-phenylbutyl)-2H-furan-5-one;quinoline (CID 159162864) is 3,4-dihydroxy-2-(4-phenylbutyl)-2H-furan-5-one;quinoline.
What is the SMILES notation for 3,4-dihydroxy-2-(4-phenylbutyl)-2H-furan-5-one;quinoline?
The canonical SMILES for 3,4-dihydroxy-2-(4-phenylbutyl)-2H-furan-5-one;quinoline is O=C1OC(CCCCc2ccccc2)C(O)=C1O.c1ccc2ncccc2c1.
What is the InChIKey of 3,4-dihydroxy-2-(4-phenylbutyl)-2H-furan-5-one;quinoline?
The InChIKey is KKSGLNUANAHJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4.C9H7N/c15-12-11(18-14(17)13(12)16)9-5-4-8-10-6-2-1-3-7-10;1-2-6-9-8(4-1)5-3-7-10-9/h1-3,6-7,11,15-16H,4-5,8-9H2;1-7H.
What are the key properties of 3,4-dihydroxy-2-(4-phenylbutyl)-2H-furan-5-one;quinoline?
3,4-dihydroxy-2-(4-phenylbutyl)-2H-furan-5-one;quinoline has a molecular weight of 377.44 g/mol, XLogP of 4.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-2-(4-phenylbutyl)-2H-furan-5-one;quinoline is sourced from PubChem (CID 159162864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).